Basic Information
Formula
SrMnO3
MP-ID
mp-1017466
Elements
3
Sites
20
Density
5.4639
g/cm³
Volume
231.65
ų
Cell a
3.9031
Å
Cell b
8.6257
Å
Cell c
7.6855
Å
α Angle
63.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 22.78 | 3.9031 | 2.5 | (1,0,0) |
| 23.03 | 3.8612 | 2.4 | (0,2,0) |
| 23.15 | 3.8427 | 2.4 | (0,1,2) |
| 32.62 | 2.7450 | 100.0 | (1,-2,0) |
| 32.62 | 2.7450 | 100.0 | (1,2,0) |
| 32.70 | 2.7384 | 99.3 | (1,1,2) |
| 32.70 | 2.7382 | 99.3 | (1,-1,-2) |
| 32.88 | 2.7238 | 97.9 | (0,3,2) |
| 32.88 | 2.7237 | 97.9 | (0,1,-2) |
| 40.38 | 2.2337 | 22.0 | (1,3,2) |
| 40.38 | 2.2337 | 22.0 | (1,-1,2) |
| 40.38 | 2.2336 | 22.0 | (1,-3,-2) |
| 40.38 | 2.2336 | 22.0 | (1,1,-2) |
| 46.54 | 1.9516 | 79.6 | (2,0,0) |
| 47.07 | 1.9306 | 76.7 | (0,4,0) |
| 47.31 | 1.9214 | 75.4 | (0,2,4) |
| 58.15 | 1.5864 | 18.8 | (2,3,2) |
| 58.15 | 1.5864 | 18.8 | (2,-1,2) |
| 58.15 | 1.5864 | 18.8 | (2,-3,-2) |
| 58.15 | 1.5863 | 18.8 | (2,1,-2) |
| 58.49 | 1.5779 | 18.4 | (1,5,2) |
| 58.49 | 1.5779 | 18.4 | (1,-3,2) |
| 58.50 | 1.5779 | 18.4 | (1,-5,-2) |
| 58.50 | 1.5778 | 18.4 | (1,3,-2) |
Energy Properties
Formation Energy/atom
-2.45004
eV/atom
Energy/atom
-7.58970
eV/atom
Energy above Hull
0.0493
eV/atom
Uncorrected Energy
-6.8439
eV/atom
Volume/atom
11.58
ų
c/a Ratio
1.9691
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.943%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0895
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017466
Reference Citation
The crystal structure and related material properties of SrMnO3 were obtained from the Materials Project database (MP-ID: mp-1017466, 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
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Raw CIF Data
# generated using pymatgen
data_SrMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90309100
_cell_length_b 8.62571370
_cell_length_c 7.68546800
_cell_angle_alpha 63.54394851
_cell_angle_beta 89.99659718
_cell_angle_gamma 89.99864260
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMnO3
_chemical_formula_sum 'Sr4 Mn4 O12'
_cell_volume 231.64938296
_cell_formula_units_Z 4
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 0.50000000 0.75008900 0.37495200 1.0
Sr Sr1 1 0.50000000 0.24991100 0.12504600 1.0
Sr Sr2 1 0.50000000 0.75008900 0.87495900 1.0
Sr Sr3 1 0.50000000 0.24991100 0.62504300 1.0
Mn Mn4 1 0.00000100 0.99953700 0.50023100 1.0
Mn Mn5 1 0.00000100 0.50046400 0.24976900 1.0
Mn Mn6 1 0.99999900 0.50046600 0.74976700 1.0
Mn Mn7 1 0.00000000 0.99953200 0.00023400 1.0
O O8 1 0.50000000 0.50011200 0.74994400 1.0
O O9 1 0.49999900 0.99989600 0.50005200 1.0
O O10 1 0.50000100 0.50010400 0.24994700 1.0
O O11 1 0.49999900 0.99988800 0.00005700 1.0
O O12 1 0.00000000 0.49982700 0.50009300 1.0
O O13 1 0.00000000 0.00017300 0.24991700 1.0
O O14 1 0.00000000 0.49982700 0.00008000 1.0
O O15 1 0.00000000 0.00017300 0.74990900 1.0
O O16 1 0.00000000 0.74999800 0.62500100 1.0
O O17 1 0.00000000 0.24999600 0.37500200 1.0
O O18 1 0.00000000 0.75000600 0.12499700 1.0
O O19 1 0.00000000 0.24999900 0.87500000 1.0
