Sr4Fe3RuO12
High-Entropy Materials HEAMP-ID: mp-3294801 · Space group: P4/mmm (#123)
Basic Information
Formula
Sr4Fe3RuO12
MP-ID
mp-3294801
Elements
4
Sites
20
Density
5.7575
g/cm³
Volume
233.93
ų
Cell a
5.4973
Å
Cell b
5.4973
Å
Cell c
7.7407
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.12 | 5.4973 | 1.6 | (1,0,0) |
| 19.81 | 4.4820 | 2.4 | (1,0,1) |
| 25.64 | 3.4738 | 1.7 | (1,1,1) |
| 32.58 | 2.7486 | 50.4 | (2,0,0) |
| 32.65 | 2.7427 | 100.0 | (1,1,2) |
| 40.24 | 2.2410 | 12.2 | (2,0,2) |
| 46.74 | 1.9436 | 37.1 | (2,2,0) |
| 46.95 | 1.9352 | 18.1 | (0,0,4) |
| 58.18 | 1.5858 | 37.9 | (3,1,2) |
| 58.31 | 1.5824 | 18.7 | (2,0,4) |
| 68.24 | 1.3743 | 10.7 | (4,0,0) |
| 68.41 | 1.3713 | 21.1 | (2,2,4) |
| 77.68 | 1.2292 | 8.2 | (4,2,0) |
| 77.72 | 1.2287 | 8.2 | (3,3,2) |
| 78.04 | 1.2245 | 7.9 | (1,1,6) |
| 82.30 | 1.1716 | 2.2 | (4,2,2) |
| 82.62 | 1.1679 | 1.0 | (2,0,6) |
| 86.95 | 1.1205 | 10.6 | (4,0,4) |
Energy Properties
Formation Energy/atom
-2.25302
eV/atom
Energy/atom
-12.29891
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2989
eV/atom
Volume/atom
11.70
ų
c/a Ratio
1.4081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.9973
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.042740
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
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
11.9645
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.948%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0312
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.476
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294801
Reference Citation
The crystal structure and related material properties of Sr4Fe3RuO12 were obtained from the Materials Project database (MP-ID: mp-3294801, 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_Sr4Fe3RuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49728646
_cell_length_b 5.49728646
_cell_length_c 7.74073162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Fe3RuO12
_chemical_formula_sum 'Sr4 Fe3 Ru1 O12'
_cell_volume 233.92613622
_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 0.50000000 0.00000000 0.74461687 1.0
Sr Sr1 1 0.00000000 0.50000000 0.25538313 1.0
Sr Sr2 1 0.50000000 0.00000000 0.25538313 1.0
Sr Sr3 1 0.00000000 0.50000000 0.74461687 1.0
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.74345171 1.0
O O9 1 0.50000000 0.50000000 0.25195456 1.0
O O10 1 0.75386922 0.75386922 0.50000000 1.0
O O11 1 0.25095773 0.25095773 0.00000000 1.0
O O12 1 0.75386922 0.24613078 0.50000000 1.0
O O13 1 0.25095773 0.74904227 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.25654829 1.0
O O15 1 0.50000000 0.50000000 0.74804544 1.0
O O16 1 0.24613078 0.24613078 0.50000000 1.0
O O17 1 0.74904227 0.74904227 0.00000000 1.0
O O18 1 0.24613078 0.75386922 0.50000000 1.0
O O19 1 0.74904227 0.25095773 0.00000000 1.0
