CrCo3
Traditional Materials TRAMP-ID: mp-1087479 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CrCo3
MP-ID
mp-1087479
Elements
2
Sites
8
Density
8.5600
g/cm³
Volume
88.77
ų
Cell a
4.0711
Å
Cell b
5.0177
Å
Cell c
5.0177
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.44 | 4.3455 | 1.4 | (0,1,-1,-1) |
| 20.44 | 4.3455 | 1.4 | (0,0,0,1) |
| 20.44 | 4.3455 | 1.4 | (0,1,-1,0) |
| 41.56 | 2.1727 | 25.1 | (0,2,-2,-2) |
| 41.56 | 2.1727 | 25.1 | (0,0,0,2) |
| 41.56 | 2.1727 | 25.1 | (0,2,-2,0) |
| 44.51 | 2.0355 | 82.0 | (2,0,-2,0) |
| 47.43 | 1.9168 | 100.0 | (1,2,-3,-2) |
| 47.43 | 1.9168 | 100.0 | (1,0,-1,2) |
| 47.43 | 1.9168 | 100.0 | (1,2,-3,0) |
| 62.53 | 1.4855 | 13.5 | (2,2,-4,-2) |
| 62.53 | 1.4855 | 13.5 | (2,0,-2,2) |
| 62.53 | 1.4855 | 13.5 | (2,2,-4,0) |
| 75.84 | 1.2544 | 14.3 | (0,2,-2,-4) |
| 75.84 | 1.2544 | 14.3 | (0,4,-4,-2) |
| 75.84 | 1.2544 | 14.3 | (0,2,-2,2) |
| 84.10 | 1.1510 | 16.3 | (3,2,-5,-2) |
| 84.10 | 1.1510 | 16.3 | (3,0,-3,2) |
| 84.10 | 1.1510 | 16.3 | (3,2,-5,0) |
Energy Properties
Formation Energy/atom
0.13707
eV/atom
Energy/atom
-13.55693
eV/atom
Energy above Hull
0.1371
eV/atom
Uncorrected Energy
-13.5569
eV/atom
Volume/atom
11.10
ų
c/a Ratio
1.2325
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4930
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.028080
μB/ų
Elastic Properties
Elastic data not available
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
A
Score
0.840
Family
Co-based Alloy
Matrix Element
Co · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1087479
Reference Citation
The crystal structure and related material properties of CrCo3 were obtained from the Materials Project database (MP-ID: mp-1087479, 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
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Raw CIF Data
# generated using pymatgen
data_CrCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07108832
_cell_length_b 5.01771823
_cell_length_c 5.01772022
_cell_angle_alpha 120.00031106
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo3
_chemical_formula_sum 'Cr2 Co6'
_cell_volume 88.76719692
_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 0.75000000 0.66666384 0.33333616 1.0
Cr Cr1 1 0.25000000 0.33333616 0.66666384 1.0
Co Co2 1 0.75000000 0.16143782 0.32288470 1.0
Co Co3 1 0.75000000 0.16144799 0.83855501 1.0
Co Co4 1 0.75000000 0.67711330 0.83856318 1.0
Co Co5 1 0.25000000 0.83856218 0.67711530 1.0
Co Co6 1 0.25000000 0.83855201 0.16144499 1.0
Co Co7 1 0.25000000 0.32288670 0.16143682 1.0
