Sr2Ca2TiMn3O10
High-Entropy Materials HEAMP-ID: mp-1076680 · Space group: P1 (#1)
Basic Information
Formula
Sr2Ca2TiMn3O10
MP-ID
mp-1076680
Elements
5
Sites
144
Density
4.2761
g/cm³
Volume
1,951.20
ų
Cell a
11.0823
Å
Cell b
11.2834
Å
Cell c
17.5004
Å
α Angle
108.77
°
β Angle
108.56
°
γ Angle
90.05
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.66 | 15.6039 | 31.6 | (0,0,1) |
| 8.33 | 10.6125 | 3.3 | (0,1,0) |
| 11.19 | 7.9097 | 1.6 | (1,-1,0) |
| 11.34 | 7.8019 | 29.2 | (0,0,2) |
| 11.57 | 7.6467 | 2.8 | (0,1,-2) |
| 12.55 | 7.0540 | 1.1 | (1,1,-2) |
| 16.23 | 5.4626 | 1.2 | (0,1,2) |
| 16.71 | 5.3062 | 3.1 | (0,2,0) |
| 16.71 | 5.3049 | 3.5 | (0,2,-2) |
| 17.05 | 5.2013 | 1.3 | (0,0,3) |
| 19.80 | 4.4830 | 1.1 | (2,1,0) |
| 23.19 | 3.8353 | 1.2 | (2,-2,-1) |
| 23.21 | 3.8320 | 1.5 | (2,-2,1) |
| 23.21 | 3.8318 | 1.2 | (2,2,-3) |
| 23.23 | 3.8296 | 1.5 | (2,2,-1) |
| 23.26 | 3.8249 | 8.0 | (0,2,2) |
| 23.27 | 3.8234 | 7.4 | (0,2,-4) |
| 25.23 | 3.5301 | 1.3 | (2,-2,-2) |
| 25.25 | 3.5270 | 1.4 | (2,2,-4) |
| 25.27 | 3.5250 | 2.9 | (2,-2,2) |
| 25.28 | 3.5235 | 2.8 | (2,2,0) |
| 28.32 | 3.1509 | 1.4 | (2,-2,-3) |
| 28.35 | 3.1484 | 1.4 | (2,2,-5) |
| 28.37 | 3.1454 | 1.1 | (2,-2,3) |
Energy Properties
Formation Energy/atom
-2.81638
eV/atom
Energy/atom
-7.94179
eV/atom
Energy above Hull
0.0682
eV/atom
Uncorrected Energy
-7.2821
eV/atom
Volume/atom
13.55
ų
c/a Ratio
1.5791
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
103.6584
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.053130
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2740
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5922
J/mol·K
Ω Parameter
0.2761
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.339%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0994
smaller = more stable mixing
VEC
4.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.243
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7916
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076680
Reference Citation
The crystal structure and related material properties of Sr2Ca2TiMn3O10 were obtained from the Materials Project database (MP-ID: mp-1076680, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sr2Ca2TiMn3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.08225340
_cell_length_b 11.28343513
_cell_length_c 17.50037908
_cell_angle_alpha 108.76980572
_cell_angle_beta 108.55823172
_cell_angle_gamma 90.04674597
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2TiMn3O10
_chemical_formula_sum 'Sr16 Ca16 Ti8 Mn24 O80'
_cell_volume 1951.19840282
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.30934400 0.56074000 0.61024700 1.0
Sr Sr1 1 0.80763900 0.06028400 0.60816600 1.0
Sr Sr2 1 0.80999700 0.56004500 0.60994800 1.0
Sr Sr3 1 0.19667000 0.43705600 0.38844800 1.0
Sr Sr4 1 0.19240000 0.43738300 0.88906800 1.0
Sr Sr5 1 0.69755100 0.43895000 0.38756700 1.0
Sr Sr6 1 0.69926400 0.93581700 0.38652400 1.0
Sr Sr7 1 0.69544300 0.93620500 0.88832500 1.0
Sr Sr8 1 0.06029200 0.29879900 0.60991900 1.0
Sr Sr9 1 0.06018300 0.79895100 0.60919000 1.0
Sr Sr10 1 0.55833400 0.30024800 0.60996300 1.0
Sr Sr11 1 0.55997600 0.79709400 0.61000200 1.0
Sr Sr12 1 0.44661100 0.20115900 0.38699800 1.0
Sr Sr13 1 0.44093000 0.19889100 0.88601300 1.0
Sr Sr14 1 0.94747400 0.19941800 0.38841600 1.0
Sr Sr15 1 0.94875200 0.20488300 0.88991100 1.0
Ca Ca16 1 0.30041700 0.07089300 0.10956600 1.0
Ca Ca17 1 0.30510400 0.06129400 0.60532800 1.0
Ca Ca18 1 0.30442200 0.56346700 0.11286100 1.0
Ca Ca19 1 0.80362400 0.06737600 0.10846300 1.0
Ca Ca20 1 0.80267700 0.56861900 0.11440300 1.0
Ca Ca21 1 0.19455600 0.93331000 0.39108600 1.0
Ca Ca22 1 0.19675400 0.93664500 0.89260600 1.0
Ca Ca23 1 0.69878400 0.43837200 0.89449800 1.0
Ca Ca24 1 0.05559400 0.28819100 0.10914200 1.0
Ca Ca25 1 0.05164200 0.80036900 0.11267400 1.0
Ca Ca26 1 0.54800000 0.29105800 0.10896000 1.0
Ca Ca27 1 0.55424700 0.79431100 0.10976600 1.0
Ca Ca28 1 0.44798100 0.70426900 0.39118700 1.0
Ca Ca29 1 0.44303900 0.70554200 0.89125400 1.0
Ca Ca30 1 0.94703000 0.70693300 0.39218500 1.0
Ca Ca31 1 0.94360400 0.70190000 0.89315200 1.0
Ti Ti32 1 0.00353700 0.99786600 0.99852700 1.0
Ti Ti33 1 0.00618700 0.50483400 0.00905100 1.0
Ti Ti34 1 0.50135400 0.99658600 0.00098900 1.0
Ti Ti35 1 0.50308100 0.99761000 0.49799400 1.0
Ti Ti36 1 0.50331200 0.50305100 0.00159500 1.0
Ti Ti37 1 0.25335600 0.75185400 0.00450600 1.0
Ti Ti38 1 0.75107700 0.25413200 0.00222100 1.0
Ti Ti39 1 0.75508200 0.74935800 0.00191400 1.0
Mn Mn40 1 0.00662000 0.99680300 0.49801900 1.0
Mn Mn41 1 0.00431000 0.50076500 0.49826300 1.0
Mn Mn42 1 0.50388300 0.50084100 0.49857000 1.0
Mn Mn43 1 0.25553400 0.25213900 0.00196400 1.0
Mn Mn44 1 0.25452900 0.24595100 0.49913500 1.0
Mn Mn45 1 0.25557500 0.75016500 0.49826200 1.0
Mn Mn46 1 0.75334800 0.24923500 0.49797000 1.0
Mn Mn47 1 0.75519600 0.74802800 0.49724100 1.0
Mn Mn48 1 0.10526800 0.09096800 0.24662900 1.0
Mn Mn49 1 0.11348200 0.09228200 0.75008900 1.0
Mn Mn50 1 0.10910000 0.59598100 0.24998900 1.0
Mn Mn51 1 0.11563100 0.60328100 0.75423400 1.0
Mn Mn52 1 0.60422900 0.09085100 0.24290700 1.0
Mn Mn53 1 0.60752900 0.10074800 0.74906200 1.0
Mn Mn54 1 0.60916300 0.59192300 0.24636100 1.0
Mn Mn55 1 0.61291700 0.59572100 0.75458300 1.0
Mn Mn56 1 0.35555900 0.40684500 0.24851000 1.0
Mn Mn57 1 0.36673800 0.40705400 0.75256300 1.0
Mn Mn58 1 0.35696600 0.90208100 0.24773800 1.0
Mn Mn59 1 0.36087800 0.90366800 0.74976500 1.0
Mn Mn60 1 0.85624500 0.40481400 0.24603300 1.0
Mn Mn61 1 0.85891500 0.41116900 0.75673200 1.0
Mn Mn62 1 0.86238100 0.90329600 0.24584300 1.0
Mn Mn63 1 0.86562800 0.90359400 0.75037100 1.0
O O64 1 0.12792700 0.11579000 0.49063500 1.0
O O65 1 0.12358200 0.11257700 0.99347000 1.0
O O66 1 0.12187400 0.62542800 0.48539400 1.0
O O67 1 0.12441200 0.62595700 0.98857500 1.0
O O68 1 0.62255700 0.11983500 0.49042500 1.0
O O69 1 0.62836300 0.12543800 0.99356000 1.0
O O70 1 0.62125800 0.62267600 0.48772300 1.0
O O71 1 0.62904000 0.62134600 0.98763100 1.0
O O72 1 0.13132900 0.39053200 0.01594700 1.0
O O73 1 0.13425100 0.37173300 0.50489700 1.0
O O74 1 0.14252400 0.88061600 0.01850900 1.0
O O75 1 0.13724000 0.88020000 0.50640200 1.0
O O76 1 0.64281600 0.38336800 0.01933400 1.0
O O77 1 0.63035600 0.37549800 0.50267500 1.0
O O78 1 0.64151100 0.87796400 0.01673400 1.0
O O79 1 0.63070200 0.87577000 0.50487200 1.0
O O80 1 0.37031100 0.11182400 0.48624800 1.0
O O81 1 0.37808800 0.10929700 0.99096000 1.0
O O82 1 0.37552000 0.62132400 0.48839700 1.0
O O83 1 0.37999900 0.62103000 0.98766200 1.0
O O84 1 0.87627800 0.12073900 0.49424900 1.0
O O85 1 0.87773500 0.11819400 0.99308600 1.0
O O86 1 0.87326400 0.62370300 0.48867900 1.0
O O87 1 0.87627100 0.61763300 0.98786800 1.0
O O88 1 0.39410200 0.39403700 0.01768600 1.0
O O89 1 0.38002400 0.37536000 0.50348900 1.0
O O90 1 0.39258600 0.88436200 0.01832900 1.0
O O91 1 0.38350800 0.88269400 0.50984400 1.0
O O92 1 0.88753900 0.38944400 0.01740300 1.0
O O93 1 0.87912900 0.37619500 0.50362300 1.0
O O94 1 0.89184100 0.88367500 0.01725300 1.0
O O95 1 0.88402900 0.87687900 0.50472700 1.0
O O96 1 0.08273100 0.08964200 0.13290700 1.0
O O97 1 0.08050000 0.07781800 0.63282200 1.0
O O98 1 0.08008900 0.60323500 0.12884500 1.0
O O99 1 0.07280700 0.58301200 0.63223800 1.0
O O100 1 0.58470600 0.09319900 0.12870600 1.0
O O101 1 0.57405700 0.08365600 0.62507700 1.0
O O102 1 0.58674500 0.60025100 0.12740400 1.0
O O103 1 0.57289500 0.57853000 0.63082600 1.0
O O104 1 0.43488000 0.41768400 0.36409500 1.0
O O105 1 0.46102000 0.41246100 0.87752000 1.0
O O106 1 0.44507000 0.90704700 0.36955100 1.0
O O107 1 0.45489500 0.90828700 0.87695200 1.0
O O108 1 0.93470700 0.41479000 0.36150900 1.0
O O109 1 0.94443800 0.41628700 0.87251600 1.0
O O110 1 0.94837700 0.90939700 0.36756500 1.0
O O111 1 0.95400300 0.90400900 0.87643200 1.0
O O112 1 0.33595400 0.29246400 0.13793600 1.0
O O113 1 0.32663100 0.28781400 0.63046300 1.0
O O114 1 0.33241100 0.77605600 0.12657500 1.0
O O115 1 0.32024500 0.79080100 0.62703900 1.0
O O116 1 0.83636700 0.28864100 0.13037000 1.0
O O117 1 0.82501100 0.30943300 0.64150100 1.0
O O118 1 0.83660400 0.77773700 0.12656600 1.0
O O119 1 0.82316500 0.79393900 0.62753400 1.0
O O120 1 0.18468200 0.19561400 0.36173800 1.0
O O121 1 0.19079500 0.20480800 0.86466900 1.0
O O122 1 0.20366800 0.71377300 0.36952000 1.0
O O123 1 0.20751900 0.72120600 0.87711200 1.0
O O124 1 0.68299900 0.18918500 0.35850600 1.0
O O125 1 0.69919900 0.21910300 0.87843600 1.0
O O126 1 0.69831700 0.70242400 0.36760700 1.0
O O127 1 0.71180300 0.71366200 0.87632900 1.0
O O128 1 0.42230400 0.06929900 0.23871500 1.0
O O129 1 0.42000800 0.07204900 0.74403200 1.0
O O130 1 0.42211600 0.56917700 0.24743600 1.0
O O131 1 0.43257800 0.58303400 0.75997500 1.0
O O132 1 0.92356000 0.07319200 0.23960700 1.0
O O133 1 0.93805100 0.07243600 0.75143300 1.0
O O134 1 0.92210100 0.57133600 0.24904100 1.0
O O135 1 0.93436200 0.57402900 0.76120400 1.0
O O136 1 0.17182400 0.41905600 0.23963500 1.0
O O137 1 0.18531400 0.43764700 0.75289100 1.0
O O138 1 0.17027800 0.92796600 0.24788500 1.0
O O139 1 0.18194700 0.93256800 0.76093500 1.0
O O140 1 0.67201700 0.41655400 0.23810300 1.0
O O141 1 0.68289500 0.42592400 0.76040300 1.0
O O142 1 0.67443800 0.92904100 0.23917200 1.0
O O143 1 0.68600200 0.93764600 0.75291900 1.0
