Basic Information
Formula
Zr2CoOs
MP-ID
mp-972327
Elements
3
Sites
4
Density
10.4322
g/cm³
Volume
68.70
ų
Cell a
4.5972
Å
Cell b
4.5972
Å
Cell c
4.5972
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.70 | 3.7536 | 19.5 | (1,1,1) |
| 27.44 | 3.2507 | 2.5 | (1,1,0) |
| 39.19 | 2.2986 | 100.0 | (2,1,1) |
| 46.32 | 1.9603 | 10.5 | (2,2,1) |
| 56.63 | 1.6254 | 16.8 | (2,2,0) |
| 62.24 | 1.4915 | 4.6 | (3,2,2) |
| 64.05 | 1.4538 | 1.1 | (3,2,1) |
| 71.03 | 1.3271 | 33.6 | (3,3,2) |
| 76.07 | 1.2512 | 3.5 | (2,2,-1) |
| 84.25 | 1.1493 | 10.6 | (4,2,2) |
| 89.10 | 1.0989 | 3.8 | (4,3,2) |
Energy Properties
Formation Energy/atom
-0.53111
eV/atom
Energy/atom
-28.46087
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4609
eV/atom
Volume/atom
17.18
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1489
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.016720
μB/ų
Elastic Properties
KVRH
15.308
GPa
GVRH
-3.038
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-5.039
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-189.391
Lame λ
17.333
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972327
Reference Citation
The crystal structure and related material properties of Zr2CoOs were obtained from the Materials Project database (MP-ID: mp-972327, 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_Zr2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59720602
_cell_length_b 4.59720602
_cell_length_c 4.59720602
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2CoOs
_chemical_formula_sum 'Zr2 Co1 Os1'
_cell_volume 68.70160797
_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
Zr Zr0 1 -0.00000000 0.00000000 -0.00000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
Os Os3 1 0.75000100 0.75000100 0.75000100 1.0
