CoPt3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-922 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CoPt3

MP-ID

mp-922

Elements

Sites

Density

18.3999

g/cm³

Volume

58.14

Å³

Cell a

3.8739

Cell b

3.8739

Cell c

3.8739

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 21)

2θ	d (Å)	I	hkl
22.96	3.8739	4.3	(0,0,1)
22.96	3.8739	4.3	(1,0,0)
22.96	3.8739	4.3	(0,1,0)
32.69	2.7393	3.6	(1,0,1)
32.69	2.7393	3.6	(0,1,1)
32.69	2.7393	3.6	(1,1,0)
40.33	2.2366	100.0	(1,1,1)
46.91	1.9370	16.3	(0,0,2)
46.91	1.9370	16.3	(2,0,0)
46.91	1.9369	16.3	(0,2,0)
52.84	1.7325	2.0	(2,0,1)
58.35	1.5815	1.5	(1,1,2)
58.35	1.5815	1.5	(2,1,1)
58.35	1.5815	1.5	(1,2,1)
68.51	1.3696	10.5	(2,0,2)
68.51	1.3696	10.5	(0,2,2)
68.51	1.3696	10.5	(2,2,0)
82.60	1.1680	12.8	(1,1,3)
82.60	1.1680	12.8	(3,1,1)
82.60	1.1680	12.8	(1,3,1)
87.16	1.1183	11.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.04753

eV/atom

Energy/atom

-6.38423

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.0744

eV/atom

Volume/atom

14.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8541

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.049090

μB/Å³

Elastic Properties

K_VRH

227.990

GPa

G_VRH

87.071

GPa

Young's Modulus E

231.715

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.618

Vickers Hardness Est.

5.846

GPa

Ductility

Brittle

Anisotropy

0.390

Lame λ

169.943

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 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

0.721

Family

Binary Alloy

Matrix Element

Pt · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3900

Homogeneous Poisson ν

0.3310

Debye Temperature

297.5

Sound Velocity

2,439.5

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (5)

aaadmltj aaadrbgn aaaehknm aaaeurrd aaafsaml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-922

Reference Citation

The crystal structure and related material properties of CoPt3 were obtained from the Materials Project database (MP-ID: mp-922, 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_CoPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87389884
_cell_length_b   3.87388641
_cell_length_c   3.87390299
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPt3
_chemical_formula_sum   'Co1 Pt3'
_cell_volume   58.13583289
_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  -0.00000000  -0.00000000  0.00000000  1.0
  Pt  Pt1  1  -0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  -0.00000000  0.50000000  1.0

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