Co3Bi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985280 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Co3Bi

MP-ID

mp-985280

Elements

Sites

Density

11.4114

g/cm³

Volume

56.14

Å³

Cell a

4.6488

Cell b

4.6488

Cell c

4.6488

α Angle

130.90

β Angle

130.90

γ Angle

71.98

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 22)

2θ	d (Å)	I	hkl
23.65	3.7615	13.4	(1,1,-1)
25.93	3.4366	43.1	(1,0,-1)
32.78	2.7317	12.2	(1,-1,0)
40.83	2.2103	100.0	(2,0,-1)
43.00	2.1034	12.1	(2,1,-2)
47.05	1.9316	33.0	(1,-1,1)
48.40	1.8808	15.2	(2,2,-2)
53.32	1.7183	6.7	(2,0,-2)
54.50	1.6838	12.6	(2,-1,-1)
59.69	1.5491	4.9	(2,2,-3)
65.62	1.4227	7.5	(3,0,-2)
66.72	1.4020	3.6	(3,2,-3)
68.73	1.3658	10.3	(2,-2,0)
69.79	1.3475	19.8	(3,1,-3)
73.81	1.2838	2.8	(3,-1,-1)
74.80	1.2693	2.7	(2,-1,-2)
78.26	1.2216	2.4	(2,-2,1)
83.13	1.1619	24.7	(3,-1,-2)
84.60	1.1455	2.1	(3,0,-3)
85.15	1.1395	11.7	(3,3,-4)
85.60	1.1346	4.1	(4,1,-3)
88.46	1.1052	10.8	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.42674

eV/atom

Energy/atom

-24.12451

eV/atom

Energy above Hull

0.4267

eV/atom

Uncorrected Energy

-5.8770

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9592

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052710

μB/Å³

Elastic Properties

K_VRH

147.231

GPa

G_VRH

46.944

GPa

Young's Modulus E

127.302

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.136

Vickers Hardness Est.

1.990

GPa

Ductility

Brittle

Anisotropy

0.936

Lame λ

115.935

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Co-based Alloy

Matrix Element

Co · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9360

Homogeneous Poisson ν

0.3560

Debye Temperature

281.6

Sound Velocity

2,282.2

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (5)

aaadnsas aaadultl aaadyanm aaaetrnp aaafshzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985280

Reference Citation

The crystal structure and related material properties of Co3Bi were obtained from the Materials Project database (MP-ID: mp-985280, 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_Co3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64876231
_cell_length_b   4.64876231
_cell_length_c   4.64876231
_cell_angle_alpha   130.89775399
_cell_angle_beta   130.89775399
_cell_angle_gamma   71.97557690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Bi
_chemical_formula_sum   'Co3 Bi1'
_cell_volume   56.13702725
_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
  Co  Co0  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0

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