Cr3Rh

传统材料 TRA

MP-ID: mp-958 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Cr3Rh

MP-ID

mp-958

Elements

Sites

Density

8.6196

g/cm³

Volume

99.75

Å³

Cell a

4.6377

Cell b

4.6377

Cell c

4.6377

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

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 10)

2θ	d (Å)	I	hkl
27.19	3.2794	25.6	(1,1,0)
38.84	2.3189	47.3	(2,0,0)
43.64	2.0741	59.5	(2,1,0)
48.05	1.8934	100.0	(2,1,1)
56.09	1.6397	3.8	(2,2,0)
63.43	1.4666	5.3	(3,1,0)
73.65	1.2863	10.5	(3,2,0)
76.92	1.2395	46.1	(3,2,1)
83.35	1.1594	12.3	(4,0,0)
89.70	1.0931	3.4	(4,1,1)

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Energy Properties

Formation Energy/atom

0.06244

eV/atom

Energy/atom

-17.27663

eV/atom

Energy above Hull

0.1115

eV/atom

Uncorrected Energy

-9.0055

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.812

Family

Binary Alloy

Matrix Element

Cr · 0.750

Related Tasks

Related computation task IDs (5)

aaadmjpk aaadsold aaaeusgy aaaezycc aaafbynk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-958

Reference Citation

The crystal structure and related material properties of Cr3Rh were obtained from the Materials Project database (MP-ID: mp-958, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63773000
_cell_length_b   4.63773000
_cell_length_c   4.63773000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Rh
_chemical_formula_sum   'Cr6 Rh2'
_cell_volume   99.75079914
_cell_formula_units_Z   2
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
  Cr  Cr0  1  0.25000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.75000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.25000000  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.75000000  1.0
  Cr  Cr4  1  0.50000000  0.75000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.25000000  0.00000000  1.0
  Rh  Rh6  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh7  1  0.50000000  0.50000000  0.50000000  1.0

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