Basic Information
Formula
V(CoSe2)2
MP-ID
mp-1025322
Elements
3
Sites
7
Density
6.6759
g/cm³
Volume
120.55
ų
Cell a
6.5168
Å
Cell b
6.5168
Å
Cell c
6.3483
Å
α Angle
60.99
°
β Angle
60.99
°
γ Angle
31.17
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.16 | 5.4851 | 3.4 | (0,0,1) |
| 16.20 | 5.4729 | 10.0 | (1,1,1) |
| 16.34 | 5.4236 | 32.1 | (1,1,0) |
| 26.76 | 3.3319 | 3.8 | (1,0,0) |
| 28.38 | 3.1453 | 3.0 | (1,1,-1) |
| 28.44 | 3.1385 | 2.3 | (2,2,1) |
| 32.65 | 2.7425 | 21.8 | (0,0,2) |
| 32.73 | 2.7365 | 47.2 | (2,2,2) |
| 33.03 | 2.7118 | 8.7 | (2,2,0) |
| 33.56 | 2.6704 | 100.0 | (1,0,-1) |
| 33.60 | 2.6676 | 44.0 | (2,1,1) |
| 35.70 | 2.5153 | 4.1 | (2,1,0) |
| 39.21 | 2.2973 | 2.8 | (2,1,2) |
| 43.60 | 2.0760 | 1.2 | (2,2,3) |
| 43.86 | 2.0644 | 16.2 | (1,1,-2) |
| 43.97 | 2.0592 | 34.4 | (3,3,2) |
| 44.58 | 2.0325 | 56.2 | (2,1,-1) |
| 44.64 | 2.0300 | 25.4 | (3,2,1) |
| 46.00 | 1.9731 | 3.5 | (1,0,-2) |
| 49.88 | 1.8284 | 2.0 | (0,0,3) |
| 50.39 | 1.8110 | 63.8 | (2,1,3) |
| 52.26 | 1.7506 | 29.5 | (1,-1,0) |
| 53.37 | 1.7167 | 4.7 | (3,2,3) |
| 55.13 | 1.6660 | 2.5 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.52290
eV/atom
Energy/atom
-14.49494
eV/atom
Energy above Hull
0.0375
eV/atom
Uncorrected Energy
-5.7445
eV/atom
Volume/atom
17.22
ų
c/a Ratio
0.9742
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0196
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008460
μB/ų
Elastic Properties
KVRH
76.389
GPa
GVRH
53.225
GPa
Young's Modulus E
129.580
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.435
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.377
Lame λ
40.906
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.537
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025322
Reference Citation
The crystal structure and related material properties of V(CoSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025322, 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_V(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51680213
_cell_length_b 6.51680213
_cell_length_c 6.34834019
_cell_angle_alpha 60.98992212
_cell_angle_beta 60.98992212
_cell_angle_gamma 31.16538233
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(CoSe2)2
_chemical_formula_sum 'V1 Co2 Se4'
_cell_volume 120.55035637
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.74278900 0.74278900 0.27403700 1.0
Co Co2 1 0.25721100 0.25721100 0.72596300 1.0
Se Se3 1 0.86777900 0.86777900 0.45724800 1.0
Se Se4 1 0.13222100 0.13222100 0.54275200 1.0
Se Se5 1 0.63596400 0.63596400 0.03447600 1.0
Se Se6 1 0.36403600 0.36403600 0.96552400 1.0
