CrBi

Traditional Materials TRA

MP-ID: mp-1079128 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrBi

MP-ID

mp-1079128

Elements

Sites

Density

8.5537

g/cm³

Volume

202.65

Å³

Cell a

7.5646

Cell b

4.1056

Cell c

6.5253

α Angle

89.78

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.95	4.9410	4.0	(1,0,1)
23.52	3.7823	41.6	(2,0,0)
24.67	3.6084	100.0	(1,1,0)
27.25	3.2723	8.9	(2,0,1)
27.34	3.2626	31.2	(0,0,2)
28.22	3.1623	4.6	(1,1,1)
28.30	3.1531	1.4	(1,1,-1)
29.82	2.9959	7.7	(1,0,2)
32.18	2.7818	1.6	(2,1,0)
35.03	2.5614	15.6	(2,1,1)
35.06	2.5592	6.0	(0,1,2)
35.10	2.5565	17.2	(2,1,-1)
35.20	2.5494	16.4	(0,1,-2)
36.37	2.4705	43.9	(2,0,2)
37.09	2.4242	52.0	(1,1,2)
37.22	2.4159	38.7	(1,1,-2)
38.27	2.3520	19.8	(3,0,1)
42.05	2.1486	35.7	(3,1,0)
42.77	2.1140	3.8	(2,1,-2)
43.28	2.0904	5.6	(1,0,3)
44.12	2.0528	22.5	(0,2,0)
44.42	2.0396	2.0	(3,1,-1)
45.46	1.9951	7.2	(3,0,2)
45.80	1.9811	2.5	(1,2,0)

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Energy Properties

Formation Energy/atom

0.60944

eV/atom

Energy/atom

-36.17837

eV/atom

Energy above Hull

0.6094

eV/atom

Uncorrected Energy

-6.1621

eV/atom

Volume/atom

25.33

Å³

c/a Ratio

0.8626

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0180

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.074110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Binary Alloy

Matrix Element

Cr · 0.500

Related Tasks

Related computation task IDs (5)

aaadncww aaadsszj aaadxren aaaermij aaafxdiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079128

Reference Citation

The crystal structure and related material properties of CrBi were obtained from the Materials Project database (MP-ID: mp-1079128, 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_CrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56463100
_cell_length_b   4.10555500
_cell_length_c   6.52530822
_cell_angle_alpha   89.77521740
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi
_chemical_formula_sum   'Cr4 Bi4'
_cell_volume   202.65499399
_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
  Cr  Cr0  1  0.92668800  0.27337100  0.67635400  1.0
  Cr  Cr1  1  0.42668800  0.72662900  0.82364600  1.0
  Cr  Cr2  1  0.07331200  0.72662900  0.32364600  1.0
  Cr  Cr3  1  0.57331200  0.27337100  0.17635400  1.0
  Bi  Bi4  1  0.28738900  0.22778500  0.53285200  1.0
  Bi  Bi5  1  0.78738900  0.77221500  0.96714800  1.0
  Bi  Bi6  1  0.71261100  0.77221500  0.46714800  1.0
  Bi  Bi7  1  0.21261100  0.22778500  0.03285200  1.0

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