SrCrO3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-755321 · Space group: P6_3/mmc (#194)
Basic Information
Formula
SrCrO3
MP-ID
mp-755321
Elements
3
Sites
20
Density
5.1715
g/cm³
Volume
240.97
ų
Cell a
5.5123
Å
Cell b
5.5123
Å
Cell c
9.1573
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.59 | 4.7738 | 6.6 | (1,0,-1,0) |
| 26.98 | 3.3044 | 83.0 | (1,0,-1,2) |
| 32.49 | 2.7561 | 100.0 | (2,-1,-1,0) |
| 32.49 | 2.7561 | 50.0 | (1,1,-2,0) |
| 34.89 | 2.5717 | 72.3 | (1,0,-1,3) |
| 39.00 | 2.3097 | 3.0 | (2,-2,0,1) |
| 39.00 | 2.3097 | 5.9 | (2,0,-2,1) |
| 39.36 | 2.2893 | 13.3 | (0,0,0,4) |
| 42.72 | 2.1166 | 27.9 | (2,-2,0,2) |
| 42.72 | 2.1166 | 55.7 | (2,0,-2,2) |
| 43.86 | 2.0642 | 4.6 | (1,-1,0,4) |
| 43.86 | 2.0642 | 9.2 | (1,0,-1,4) |
| 48.41 | 1.8803 | 53.7 | (2,0,-2,3) |
| 51.92 | 1.7611 | 2.0 | (2,-1,-1,4) |
| 53.60 | 1.7099 | 3.8 | (1,-1,0,5) |
| 53.60 | 1.7099 | 7.6 | (1,0,-1,5) |
| 54.68 | 1.6787 | 13.1 | (3,-1,-2,2) |
| 54.68 | 1.6787 | 6.5 | (2,1,-3,2) |
| 55.63 | 1.6522 | 13.1 | (2,0,-2,4) |
| 57.96 | 1.5913 | 9.1 | (3,-3,0,0) |
| 57.96 | 1.5913 | 18.2 | (3,0,-3,0) |
| 59.51 | 1.5533 | 10.9 | (3,-2,-1,3) |
| 59.51 | 1.5533 | 21.8 | (3,-1,-2,3) |
| 64.05 | 1.4537 | 12.0 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-2.54787
eV/atom
Energy/atom
-7.78574
eV/atom
Energy above Hull
0.0964
eV/atom
Uncorrected Energy
-6.9737
eV/atom
Volume/atom
12.05
ų
c/a Ratio
1.6613
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0003
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.033200
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
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
54.927%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0698
smaller = more stable mixing
VEC
4.000
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-755321
Reference Citation
The crystal structure and related material properties of SrCrO3 were obtained from the Materials Project database (MP-ID: mp-755321, 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_SrCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51227099
_cell_length_b 5.51227099
_cell_length_c 9.15729700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001193
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCrO3
_chemical_formula_sum 'Sr4 Cr4 O12'
_cell_volume 240.96779288
_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 0.66666700 0.33333300 0.25000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.33333300 0.66666700 0.75000000 1.0
Cr Cr4 1 0.66666700 0.33333300 0.61479800 1.0
Cr Cr5 1 0.66666700 0.33333300 0.88520200 1.0
Cr Cr6 1 0.33333300 0.66666700 0.11479800 1.0
Cr Cr7 1 0.33333300 0.66666700 0.38520200 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.36142400 0.18071200 0.75000000 1.0
O O11 1 0.81928800 0.18071200 0.75000000 1.0
O O12 1 0.81928800 0.63857600 0.75000000 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
O O14 1 0.00000000 0.50000000 0.50000000 1.0
O O15 1 0.18071200 0.36142400 0.25000000 1.0
O O16 1 0.50000000 0.50000000 0.00000000 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.18071200 0.81928800 0.25000000 1.0
O O19 1 0.63857600 0.81928800 0.25000000 1.0
