SrRhO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017441 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

SrRhO3

MP-ID

mp-1017441

Elements

Sites

Density

6.1680

g/cm³

Volume

64.22

Å³

Cell a

4.0045

Cell b

4.0045

Cell c

4.0045

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

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
22.20	4.0045	5.2	(1,0,0)
31.60	2.8316	100.0	(1,1,0)
38.96	2.3120	1.2	(1,1,1)
45.29	2.0022	33.4	(2,0,0)
51.00	1.7909	1.7	(2,1,0)
56.27	1.6348	39.1	(2,1,1)
65.98	1.4158	20.0	(2,2,0)
75.00	1.2663	16.9	(3,1,0)
83.65	1.1560	6.7	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.92890

eV/atom

Energy/atom

-6.70902

eV/atom

Energy above Hull

0.0927

eV/atom

Uncorrected Energy

-6.2968

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021920

μB/Å³

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

54.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9880

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

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnylj aaaduush aaadyaqz aaaesjmp aaafsmtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017441

Reference Citation

The crystal structure and related material properties of SrRhO3 were obtained from the Materials Project database (MP-ID: mp-1017441, 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_SrRhO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00448400
_cell_length_b   4.00448400
_cell_length_c   4.00448400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrRhO3
_chemical_formula_sum   'Sr1 Rh1 O3'
_cell_volume   64.21547337
_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  0.50000000  0.50000000  1.0
  Rh  Rh1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.00000000  0.00000000  1.0
  O  O3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.00000000  1.0

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