Sr3CaTi3MnO10
High-Entropy Materials HEAMP-ID: mp-1076170 · Space group: P1 (#1)
Basic Information
Formula
Sr3CaTi3MnO10
MP-ID
mp-1076170
Elements
5
Sites
144
Density
4.3609
g/cm³
Volume
2,014.98
ų
Cell a
11.1703
Å
Cell b
11.4085
Å
Cell c
17.7256
Å
α Angle
108.70
°
β Angle
108.55
°
γ Angle
90.07
°
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 |
|---|---|---|---|
| 5.59 | 15.8117 | 18.4 | (0,0,1) |
| 11.08 | 7.9865 | 1.6 | (1,-1,0) |
| 11.19 | 7.9059 | 32.9 | (0,0,2) |
| 12.43 | 7.1191 | 1.0 | (1,-1,1) |
| 16.52 | 5.3672 | 1.4 | (0,2,0) |
| 16.53 | 5.3643 | 3.4 | (0,2,-2) |
| 16.82 | 5.2706 | 1.1 | (0,0,3) |
| 22.26 | 3.9932 | 4.8 | (2,-2,0) |
| 22.29 | 3.9882 | 5.0 | (2,2,-2) |
| 22.49 | 3.9529 | 2.2 | (0,0,4) |
| 22.95 | 3.8748 | 1.1 | (2,-2,-1) |
| 22.96 | 3.8727 | 6.8 | (0,2,2) |
| 22.98 | 3.8695 | 9.1 | (0,2,-4) |
| 22.99 | 3.8691 | 1.1 | (2,2,-3) |
| 22.99 | 3.8686 | 1.3 | (2,-2,1) |
| 23.01 | 3.8651 | 1.2 | (2,2,-1) |
| 24.95 | 3.5692 | 1.6 | (2,-2,-2) |
| 24.99 | 3.5639 | 1.5 | (2,2,-4) |
| 25.02 | 3.5595 | 4.2 | (2,-2,2) |
| 25.03 | 3.5577 | 4.4 | (2,2,0) |
| 28.22 | 3.1624 | 1.4 | (0,0,5) |
| 31.36 | 2.8521 | 90.6 | (0,4,-2) |
| 31.80 | 2.8140 | 63.6 | (2,-2,-4) |
| 31.84 | 2.8106 | 63.3 | (2,2,-6) |
Energy Properties
Formation Energy/atom
-3.17594
eV/atom
Energy/atom
-8.14321
eV/atom
Energy above Hull
0.1511
eV/atom
Uncorrected Energy
-7.6689
eV/atom
Volume/atom
13.99
ų
c/a Ratio
1.5869
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
43.5955
μB
Mag. Ordering
FiM
Mag. Sites
19
Magnetization/Volume
0.021640
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
1.2450
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3505
J/mol·K
Ω Parameter
0.0947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.436%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1041
smaller = more stable mixing
VEC
3.722
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-73.805
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7735
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076170
Reference Citation
The crystal structure and related material properties of Sr3CaTi3MnO10 were obtained from the Materials Project database (MP-ID: mp-1076170, 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…
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Raw CIF Data
# generated using pymatgen
data_Sr3CaTi3MnO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.17027764
_cell_length_b 11.40846935
_cell_length_c 17.72564013
_cell_angle_alpha 108.70208013
_cell_angle_beta 108.55062204
_cell_angle_gamma 90.07277797
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaTi3MnO10
_chemical_formula_sum 'Sr24 Ca8 Ti24 Mn8 O80'
_cell_volume 2014.97962206
_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 0.30357600 0.06038200 0.60916800 1.0
Sr Sr1 1 0.30891100 0.56198200 0.61166500 1.0
Sr Sr2 1 0.81089400 0.06283800 0.61132200 1.0
Sr Sr3 1 0.80901100 0.56142600 0.61380700 1.0
Sr Sr4 1 0.19829700 0.43589600 0.38769400 1.0
Sr Sr5 1 0.19683000 0.43985600 0.88953700 1.0
Sr Sr6 1 0.19761100 0.93456300 0.38739500 1.0
Sr Sr7 1 0.69773200 0.43492800 0.38870500 1.0
Sr Sr8 1 0.69704800 0.43937700 0.88998600 1.0
Sr Sr9 1 0.69680900 0.93500800 0.38781500 1.0
Sr Sr10 1 0.70069300 0.93630400 0.89398600 1.0
Sr Sr11 1 0.06141000 0.29716600 0.11161600 1.0
Sr Sr12 1 0.05941300 0.29865500 0.61194400 1.0
Sr Sr13 1 0.05911500 0.80258400 0.61319000 1.0
Sr Sr14 1 0.55779700 0.30013900 0.61166200 1.0
Sr Sr15 1 0.55668700 0.79405000 0.11091300 1.0
Sr Sr16 1 0.55641500 0.79391200 0.60845400 1.0
Sr Sr17 1 0.44707400 0.20069100 0.38765700 1.0
Sr Sr18 1 0.44688300 0.20175400 0.89234600 1.0
Sr Sr19 1 0.44679100 0.70215400 0.38825000 1.0
Sr Sr20 1 0.44624100 0.70112200 0.89130600 1.0
Sr Sr21 1 0.94592700 0.20329400 0.38816700 1.0
Sr Sr22 1 0.94856100 0.20205400 0.89145800 1.0
Sr Sr23 1 0.94521100 0.70236400 0.38721200 1.0
Ca Ca24 1 0.30557900 0.06398600 0.10400100 1.0
Ca Ca25 1 0.30382000 0.56643700 0.10239500 1.0
Ca Ca26 1 0.80296900 0.06492800 0.10537500 1.0
Ca Ca27 1 0.80488500 0.56804200 0.10487600 1.0
Ca Ca28 1 0.19600900 0.93432300 0.89287800 1.0
Ca Ca29 1 0.06021300 0.78779500 0.10444100 1.0
Ca Ca30 1 0.55887700 0.28749300 0.10578200 1.0
Ca Ca31 1 0.94760800 0.70646800 0.89187000 1.0
Ti Ti32 1 0.00723100 0.99795400 0.00164100 1.0
Ti Ti33 1 0.00393300 0.00030600 0.49854500 1.0
Ti Ti34 1 0.00466700 0.49975800 0.99873500 1.0
Ti Ti35 1 0.00578300 0.50418200 0.50326700 1.0
Ti Ti36 1 0.50517800 0.99933500 0.00029100 1.0
Ti Ti37 1 0.50222500 0.99745100 0.49481700 1.0
Ti Ti38 1 0.50604100 0.49775400 0.00169500 1.0
Ti Ti39 1 0.50535700 0.50087400 0.50089100 1.0
Ti Ti40 1 0.25667400 0.25124900 0.00038900 1.0
Ti Ti41 1 0.25511200 0.24870600 0.50153600 1.0
Ti Ti42 1 0.25436900 0.75344000 0.00191700 1.0
Ti Ti43 1 0.25379500 0.74866300 0.50004100 1.0
Ti Ti44 1 0.75914100 0.25420200 0.00732700 1.0
Ti Ti45 1 0.75572700 0.25050400 0.50277500 1.0
Ti Ti46 1 0.75919100 0.75224800 0.00231100 1.0
Ti Ti47 1 0.75487600 0.74944500 0.50179300 1.0
Ti Ti48 1 0.10176000 0.08757000 0.24430200 1.0
Ti Ti49 1 0.10718600 0.59764700 0.24611900 1.0
Ti Ti50 1 0.60428100 0.09821800 0.24647700 1.0
Ti Ti51 1 0.60765200 0.08859700 0.75147000 1.0
Ti Ti52 1 0.60345300 0.58763900 0.24539400 1.0
Ti Ti53 1 0.36828700 0.40681400 0.24613800 1.0
Ti Ti54 1 0.85596400 0.40334300 0.24598500 1.0
Ti Ti55 1 0.86004600 0.89907600 0.24677300 1.0
Mn Mn56 1 0.10983000 0.09507200 0.75322900 1.0
Mn Mn57 1 0.10921200 0.60125300 0.75385400 1.0
Mn Mn58 1 0.61416100 0.59639400 0.75227000 1.0
Mn Mn59 1 0.36116900 0.40712000 0.75175000 1.0
Mn Mn60 1 0.35777900 0.90025000 0.24496700 1.0
Mn Mn61 1 0.35717400 0.89757400 0.75283800 1.0
Mn Mn62 1 0.86219600 0.40974100 0.75298700 1.0
Mn Mn63 1 0.86759400 0.90190000 0.75253600 1.0
O O64 1 0.12428000 0.12068100 0.48922100 1.0
O O65 1 0.12964700 0.11966900 0.99423600 1.0
O O66 1 0.12244600 0.61957200 0.48863800 1.0
O O67 1 0.12360500 0.62568200 0.99236600 1.0
O O68 1 0.62532600 0.12166900 0.49327300 1.0
O O69 1 0.62720000 0.12375400 0.99594400 1.0
O O70 1 0.62242200 0.61930600 0.48875700 1.0
O O71 1 0.62996200 0.62297300 0.99710800 1.0
O O72 1 0.14092300 0.38457400 0.01685500 1.0
O O73 1 0.12959100 0.37574500 0.50200800 1.0
O O74 1 0.13963100 0.88308400 0.01842900 1.0
O O75 1 0.12965400 0.87554500 0.50299300 1.0
O O76 1 0.63780100 0.38045300 0.01564000 1.0
O O77 1 0.63095400 0.37469200 0.50353900 1.0
O O78 1 0.64058400 0.88336500 0.01512200 1.0
O O79 1 0.63187500 0.87670100 0.50678500 1.0
O O80 1 0.37388100 0.11873500 0.49042000 1.0
O O81 1 0.37829900 0.12152100 0.99709500 1.0
O O82 1 0.37394200 0.61934000 0.48960300 1.0
O O83 1 0.37559800 0.61793000 0.99406800 1.0
O O84 1 0.87321600 0.11904500 0.48902700 1.0
O O85 1 0.87673800 0.11938400 0.99529800 1.0
O O86 1 0.87385300 0.61874200 0.48914300 1.0
O O87 1 0.88124800 0.62396800 0.99783500 1.0
O O88 1 0.39058000 0.38170200 0.01845300 1.0
O O89 1 0.37982400 0.37645600 0.50150200 1.0
O O90 1 0.38655700 0.88810300 0.01641100 1.0
O O91 1 0.38166900 0.87849300 0.50564400 1.0
O O92 1 0.88539600 0.38605700 0.01417200 1.0
O O93 1 0.88058900 0.37754900 0.50256900 1.0
O O94 1 0.89102100 0.88472000 0.01882400 1.0
O O95 1 0.87900300 0.87589800 0.50259200 1.0
O O96 1 0.08164200 0.09457200 0.13697500 1.0
O O97 1 0.07584100 0.08178900 0.62819500 1.0
O O98 1 0.08273500 0.59865900 0.13580000 1.0
O O99 1 0.07113500 0.58413300 0.62626400 1.0
O O100 1 0.58559900 0.09695900 0.13581500 1.0
O O101 1 0.58286200 0.09429400 0.64379800 1.0
O O102 1 0.57743000 0.58711500 0.13448000 1.0
O O103 1 0.57441500 0.58317200 0.62631500 1.0
O O104 1 0.43804700 0.41190800 0.35985300 1.0
O O105 1 0.44865000 0.41249500 0.87642500 1.0
O O106 1 0.44286000 0.91428400 0.36777300 1.0
O O107 1 0.45197000 0.91580900 0.87650400 1.0
O O108 1 0.93422100 0.41579300 0.36046900 1.0
O O109 1 0.94938300 0.41399000 0.87687500 1.0
O O110 1 0.93900900 0.91837500 0.36393100 1.0
O O111 1 0.95039600 0.90578300 0.87584700 1.0
O O112 1 0.32857500 0.28546100 0.13798500 1.0
O O113 1 0.32344700 0.29232000 0.62647400 1.0
O O114 1 0.32542200 0.78004200 0.12844800 1.0
O O115 1 0.32209000 0.79386100 0.62856900 1.0
O O116 1 0.82499300 0.28697700 0.13483800 1.0
O O117 1 0.82703100 0.29648400 0.62723700 1.0
O O118 1 0.82726600 0.78764800 0.13484900 1.0
O O119 1 0.82267700 0.79065700 0.62805700 1.0
O O120 1 0.18419100 0.19488200 0.35726700 1.0
O O121 1 0.20038800 0.21290600 0.87751700 1.0
O O122 1 0.18455200 0.69889100 0.36244100 1.0
O O123 1 0.20069600 0.72062600 0.87775000 1.0
O O124 1 0.68443800 0.19747700 0.36263800 1.0
O O125 1 0.69079900 0.20298200 0.85980100 1.0
O O126 1 0.68060500 0.69233500 0.36092900 1.0
O O127 1 0.70813800 0.71054400 0.87773400 1.0
O O128 1 0.43454600 0.06764800 0.23966700 1.0
O O129 1 0.44352200 0.06660500 0.75133700 1.0
O O130 1 0.42681600 0.56555100 0.23929100 1.0
O O131 1 0.42999700 0.57544300 0.75241800 1.0
O O132 1 0.93291400 0.05523700 0.24049400 1.0
O O133 1 0.92560900 0.07218900 0.75232600 1.0
O O134 1 0.93641300 0.54801300 0.23890600 1.0
O O135 1 0.92691800 0.58498800 0.75989800 1.0
O O136 1 0.19969200 0.45553400 0.24827800 1.0
O O137 1 0.17723000 0.43239200 0.75138700 1.0
O O138 1 0.16990600 0.93720300 0.24076700 1.0
O O139 1 0.17840900 0.92820000 0.76062100 1.0
O O140 1 0.68405600 0.43454000 0.24042000 1.0
O O141 1 0.67784700 0.42752900 0.75110600 1.0
O O142 1 0.69290000 0.95358800 0.24783400 1.0
O O143 1 0.67446700 0.94076100 0.75189300 1.0
