Basic Information
Formula
BaRhO3
MP-ID
mp-1016850
Elements
3
Sites
5
Density
6.9727
g/cm³
Volume
68.64
ų
Cell a
4.0945
Å
Cell b
4.0945
Å
Cell c
4.0945
Å
α Angle
90.00
°
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.89 | 2.8952 | 100.0 | (1,1,0) |
| 38.07 | 2.3639 | 4.3 | (1,1,1) |
| 44.24 | 2.0472 | 30.4 | (2,0,0) |
| 54.93 | 1.6716 | 39.5 | (2,1,1) |
| 64.36 | 1.4476 | 18.7 | (2,2,0) |
| 73.08 | 1.2948 | 17.2 | (3,1,0) |
| 77.29 | 1.2345 | 1.2 | (3,1,1) |
| 81.42 | 1.1820 | 6.2 | (2,2,2) |
| 89.58 | 1.0943 | 21.3 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.91443
eV/atom
Energy/atom
-6.73986
eV/atom
Energy above Hull
0.0983
eV/atom
Uncorrected Energy
-6.3277
eV/atom
Volume/atom
13.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5497
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.022580
μB/ų
Elastic Properties
KVRH
134.066
GPa
GVRH
54.001
GPa
Young's Modulus E
142.826
GPa
Poisson Ratio ν
0.322
Pugh Ratio K/G
2.483
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.778
Lame λ
98.065
GPa
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
58.284%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0095
smaller = more stable mixing
VEC
4.600
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-1016850
Reference Citation
The crystal structure and related material properties of BaRhO3 were obtained from the Materials Project database (MP-ID: mp-1016850, 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_BaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09445500
_cell_length_b 4.09445500
_cell_length_c 4.09445500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaRhO3
_chemical_formula_sum 'Ba1 Rh1 O3'
_cell_volume 68.64174367
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
