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Cr3Co

Traditional Materials TRA

MP-ID: mp-1025503 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Cr3Co
MP-ID
mp-1025503
Elements
2
Sites
8
Density
7.8130
g/cm³
Volume
91.36
ų
Cell a
5.0827
Å
Cell b
5.0827
Å
Cell c
4.0834
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
2θd (Å)Ihkl
41.01 2.2009 25.4 (2,0,-2,0)
44.37 2.0417 26.6 (0,0,0,2)
46.90 1.9374 100.0 (2,0,-2,1)
62.00 1.4968 13.2 (2,0,-2,2)
74.70 1.2707 4.8 (2,2,-4,0)
74.70 1.2707 9.5 (4,-2,-2,0)
83.51 1.1576 10.4 (2,0,-2,3)
83.51 1.1576 5.2 (2,-2,0,3)
88.94 1.1004 1.5 (4,0,-4,0)
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Energy Properties

Formation Energy/atom
0.25212
eV/atom
Energy/atom
-14.36144
eV/atom
Energy above Hull
0.2521
eV/atom
Uncorrected Energy
-8.7647
eV/atom
Volume/atom
11.42
ų
c/a Ratio
0.8034

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.7677
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.008400
μB/ų

Elastic Properties

KVRH
259.931
GPa
GVRH
-164.244
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.583
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-17.594
Lame λ
369.427
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.763
Family
Binary Alloy
Matrix Element
Cr · 0.750

Related Tasks

Related computation task IDs (5)
aaadbknc aaadoefr aaadvuij aaaepvcw aaafbbbs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025503
Reference Citation

The crystal structure and related material properties of Cr3Co were obtained from the Materials Project database (MP-ID: mp-1025503, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Cr3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08272751
_cell_length_b   5.08272751
_cell_length_c   4.08336900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Co
_chemical_formula_sum   'Cr6 Co2'
_cell_volume   91.35723387
_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
  Cr  Cr0  1  0.16479100  0.32958200  0.25000000  1.0
  Cr  Cr1  1  0.83520900  0.67041800  0.75000000  1.0
  Cr  Cr2  1  0.67041800  0.83520900  0.25000000  1.0
  Cr  Cr3  1  0.32958200  0.16479100  0.75000000  1.0
  Cr  Cr4  1  0.16479100  0.83520900  0.25000000  1.0
  Cr  Cr5  1  0.83520900  0.16479100  0.75000000  1.0
  Co  Co6  1  0.33333300  0.66666700  0.75000000  1.0
  Co  Co7  1  0.66666700  0.33333300  0.25000000  1.0
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