Co3Mo

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1139 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3Mo

MP-ID

mp-1139

Elements

Sites

Density

9.9630

g/cm³

Volume

90.92

Å³

Cell a

5.0483

Cell b

5.0482

Cell c

4.1194

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.31	4.3719	1.3	(1,0,-1,0)
20.31	4.3719	1.3	(1,-1,0,0)
20.31	4.3719	1.3	(0,1,-1,0)
29.80	2.9981	6.9	(1,0,-1,1)
29.80	2.9981	6.9	(1,-1,0,1)
29.80	2.9981	6.9	(0,1,-1,1)
35.57	2.5241	2.5	(2,-1,-1,0)
35.57	2.5241	2.5	(1,1,-2,0)
35.57	2.5241	2.5	(1,-2,1,0)
41.30	2.1860	24.8	(2,0,-2,0)
41.30	2.1860	24.8	(2,-2,0,0)
41.30	2.1859	24.8	(0,2,-2,0)
43.96	2.0597	82.5	(0,0,0,2)
47.06	1.9309	100.0	(2,0,-2,1)
47.06	1.9309	100.0	(2,-2,0,1)
47.06	1.9309	100.0	(0,2,-2,1)
57.77	1.5958	1.2	(2,-1,-1,2)
57.78	1.5958	1.2	(1,1,-2,2)
57.78	1.5958	1.2	(1,-2,1,2)
61.90	1.4991	13.9	(2,0,-2,2)
61.90	1.4991	13.9	(2,-2,0,2)
61.90	1.4991	13.9	(0,2,-2,2)
72.10	1.3100	1.2	(1,0,-1,3)
75.30	1.2621	15.1	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.12599

eV/atom

Energy/atom

-16.31768

eV/atom

Energy above Hull

0.1260

eV/atom

Uncorrected Energy

-16.3177

eV/atom

Volume/atom

11.36

Å³

c/a Ratio

0.8160

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9539

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.043490

μB/Å³

Elastic Properties

K_VRH

283.145

GPa

G_VRH

138.782

GPa

Young's Modulus E

357.876

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.040

Vickers Hardness Est.

12.559

GPa

Ductility

Brittle

Anisotropy

0.343

Lame λ

190.624

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

0.847

Family

Co-based Alloy

Matrix Element

Co · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3430

Homogeneous Poisson ν

0.2890

Debye Temperature

551.2

Sound Velocity

4,163.3

m/s

Homogeneity

0.2890

Related Tasks

Related computation task IDs (5)

aaadmmgl aaadstgn aaaemqgh aaaeuwqa aaafbvuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1139

Reference Citation

The crystal structure and related material properties of Co3Mo were obtained from the Materials Project database (MP-ID: mp-1139, 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_Co3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04827121
_cell_length_b   5.04820983
_cell_length_c   4.11934544
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00038031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Mo
_chemical_formula_sum   'Co6 Mo2'
_cell_volume   90.91535868
_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
  Co  Co0  1  0.83691776  0.67383114  0.25000000  1.0
  Co  Co1  1  0.16308833  0.83692027  0.75000000  1.0
  Co  Co2  1  0.67382964  0.83692091  0.75000000  1.0
  Co  Co3  1  0.32617036  0.16307909  0.25000000  1.0
  Co  Co4  1  0.83691167  0.16307973  0.25000000  1.0
  Co  Co5  1  0.16308224  0.32616886  0.75000000  1.0
  Mo  Mo6  1  0.33333723  0.66667982  0.25000000  1.0
  Mo  Mo7  1  0.66666277  0.33332018  0.75000000  1.0

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