Co3H

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025425 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Co3H

MP-ID

mp-1025425

Elements

Sites

Density

8.8905

g/cm³

Volume

66.42

Å³

Cell a

2.5167

Cell b

2.5167

Cell c

12.1092

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 8)

2θ	d (Å)	I	hkl
41.43	2.1795	24.8	(1,0,-1,0)
44.91	2.0182	25.4	(0,0,0,6)
47.40	1.9178	100.0	(1,0,-1,3)
62.75	1.4808	13.2	(1,0,-1,6)
75.56	1.2584	5.0	(1,1,-2,0)
75.56	1.2584	10.0	(2,-1,-1,0)
84.65	1.1449	10.1	(1,0,-1,9)
84.65	1.1449	5.0	(1,-1,0,9)

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Energy Properties

Formation Energy/atom

-0.02174

eV/atom

Energy/atom

-6.22059

eV/atom

Energy above Hull

0.0042

eV/atom

Uncorrected Energy

-6.1758

eV/atom

Volume/atom

8.30

Å³

c/a Ratio

4.8115

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8269

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.147950

μB/Å³

Elastic Properties

K_VRH

215.784

GPa

G_VRH

117.284

GPa

Young's Modulus E

297.883

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.840

Vickers Hardness Est.

12.913

GPa

Ductility

Brittle

Anisotropy

0.031

Lame λ

137.595

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

0.804

Family

Co-based Alloy

Matrix Element

Co · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0310

Homogeneous Poisson ν

0.2700

Debye Temperature

595.3

Sound Velocity

4,041.9

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (6)

aaadjkka aaadoqmw aaadvzzi aaadymom aaaepozh aaafbjlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025425

Reference Citation

The crystal structure and related material properties of Co3H were obtained from the Materials Project database (MP-ID: mp-1025425, 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_Co3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.51669292
_cell_length_b   2.51669292
_cell_length_c   12.10916332
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3H
_chemical_formula_sum   'Co6 H2'
_cell_volume   66.42097482
_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  0.66666700  0.33333300  0.91111274  1.0
  Co  Co1  1  0.33333300  0.66666700  0.41090824  1.0
  Co  Co2  1  0.66666700  0.33333300  0.58933481  1.0
  Co  Co3  1  0.33333300  0.66666700  0.08940442  1.0
  Co  Co4  1  0.66666700  0.33333300  0.25012303  1.0
  Co  Co5  1  0.33333300  0.66666700  0.75022503  1.0
  H  H6  1  0.00000000  0.00000000  0.00009955  1.0
  H  H7  1  0.00000000  0.00000000  0.50011317  1.0

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