Sr3Ca5Ti3Mn5O24
High-Entropy Materials HEAMP-ID: mp-1076628 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5Ti3Mn5O24
MP-ID
mp-1076628
Elements
5
Sites
40
Density
4.5641
g/cm³
Volume
460.43
ų
Cell a
7.6994
Å
Cell b
7.7319
Å
Cell c
7.7343
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
89.99
°
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 |
|---|---|---|---|
| 11.44 | 7.7343 | 3.4 | (0,0,1) |
| 11.44 | 7.7319 | 26.9 | (0,1,0) |
| 11.49 | 7.6994 | 7.0 | (1,0,0) |
| 16.21 | 5.4683 | 2.5 | (0,1,1) |
| 16.24 | 5.4569 | 2.5 | (1,0,1) |
| 16.25 | 5.4560 | 2.5 | (1,1,0) |
| 19.91 | 4.4586 | 1.2 | (1,1,1) |
| 19.92 | 4.4582 | 1.2 | (1,-1,1) |
| 19.92 | 4.4581 | 1.2 | (1,1,-1) |
| 19.92 | 4.4580 | 1.3 | (1,-1,-1) |
| 23.00 | 3.8672 | 3.9 | (0,0,2) |
| 23.01 | 3.8660 | 3.8 | (0,2,0) |
| 23.10 | 3.8497 | 3.9 | (2,0,0) |
| 25.76 | 3.4588 | 6.4 | (0,1,2) |
| 25.76 | 3.4586 | 6.3 | (0,1,-2) |
| 25.85 | 3.4463 | 6.4 | (2,1,0) |
| 25.85 | 3.4461 | 6.3 | (2,-1,0) |
| 32.75 | 2.7342 | 100.0 | (0,2,2) |
| 32.76 | 2.7340 | 100.0 | (0,2,-2) |
| 32.82 | 2.7285 | 99.1 | (2,0,2) |
| 32.83 | 2.7281 | 99.1 | (2,0,-2) |
| 32.83 | 2.7280 | 99.0 | (2,2,0) |
| 32.83 | 2.7278 | 99.0 | (2,-2,0) |
| 34.81 | 2.5773 | 4.8 | (0,3,0) |
Energy Properties
Formation Energy/atom
-2.84762
eV/atom
Energy/atom
-7.93144
eV/atom
Energy above Hull
0.0690
eV/atom
Uncorrected Energy
-7.3107
eV/atom
Volume/atom
11.51
ų
c/a Ratio
1.0045
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.2741
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.033170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.1671
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.626%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0811
smaller = more stable mixing
VEC
3.975
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.448
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7549
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076628
Reference Citation
The crystal structure and related material properties of Sr3Ca5Ti3Mn5O24 were obtained from the Materials Project database (MP-ID: mp-1076628, 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_Sr3Ca5Ti3Mn5O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69941400
_cell_length_b 7.73193203
_cell_length_c 7.73429907
_cell_angle_alpha 89.99638422
_cell_angle_beta 89.99296239
_cell_angle_gamma 89.99456085
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Ti3Mn5O24
_chemical_formula_sum 'Sr3 Ca5 Ti3 Mn5 O24'
_cell_volume 460.43322588
_cell_formula_units_Z 1
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 0.24557200 0.75161900 0.24837700 1.0
Sr Sr1 1 0.75447700 0.75160700 0.24851000 1.0
Sr Sr2 1 0.75499300 0.75151500 0.75142200 1.0
Ca Ca3 1 0.24189000 0.24774600 0.24772500 1.0
Ca Ca4 1 0.75794300 0.24772000 0.24768800 1.0
Ca Ca5 1 0.24269700 0.75236600 0.75223700 1.0
Ca Ca6 1 0.24208800 0.24746000 0.75243700 1.0
Ca Ca7 1 0.75777800 0.24769200 0.75238700 1.0
Ti Ti8 1 0.49857100 0.49557100 0.99915600 1.0
Ti Ti9 1 0.49854900 0.00256600 0.50151600 1.0
Ti Ti10 1 0.49850300 0.49741700 0.50088700 1.0
Mn Mn11 1 0.00051900 0.00162400 0.99943600 1.0
Mn Mn12 1 0.49910400 0.00125100 0.99958800 1.0
Mn Mn13 1 0.00026600 0.49777900 0.99929400 1.0
Mn Mn14 1 0.00026100 0.00206200 0.50079500 1.0
Mn Mn15 1 0.00025900 0.49788300 0.50075700 1.0
O O16 1 0.00050400 0.00782600 0.24987200 1.0
O O17 1 0.49920700 0.00537700 0.24670600 1.0
O O18 1 0.00022700 0.49224400 0.24968300 1.0
O O19 1 0.49924100 0.49559400 0.24968300 1.0
O O20 1 0.00369000 0.00478600 0.75002600 1.0
O O21 1 0.49792600 0.00387000 0.75323100 1.0
O O22 1 0.00403400 0.49535300 0.75031100 1.0
O O23 1 0.49841100 0.49654800 0.75025100 1.0
O O24 1 0.00382700 0.75023900 0.99627800 1.0
O O25 1 0.49769100 0.75339100 0.99757900 1.0
O O26 1 0.00055200 0.25003000 0.99940800 1.0
O O27 1 0.49916000 0.24672700 0.99912600 1.0
O O28 1 0.00412100 0.75034600 0.50370100 1.0
O O29 1 0.49818700 0.75042700 0.50188700 1.0
O O30 1 0.00025800 0.24970400 0.50051200 1.0
O O31 1 0.49918000 0.24981100 0.50088900 1.0
O O32 1 0.25005000 0.00464000 0.99632000 1.0
O O33 1 0.75009300 0.00785700 0.99952400 1.0
O O34 1 0.24666600 0.49629800 0.99783600 1.0
O O35 1 0.75338000 0.49481300 0.99925100 1.0
O O36 1 0.24665200 0.00377200 0.50209900 1.0
O O37 1 0.75336400 0.00531400 0.50074200 1.0
O O38 1 0.24668100 0.49628900 0.50209300 1.0
O O39 1 0.75342900 0.49486900 0.50078300 1.0
