VAs2
Traditional Materials TRAMP-ID: mp-1072660 · Space group: C2/m (#12)
Basic Information
Formula
VAs2
MP-ID
mp-1072660
Elements
2
Sites
6
Density
6.9319
g/cm³
Volume
96.20
ų
Cell a
3.2865
Å
Cell b
4.8095
Å
Cell c
6.7272
Å
α Angle
78.84
°
β Angle
75.86
°
γ Angle
70.02
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 19.79 | 4.4870 | 10.6 | (0,1,0) |
| 22.71 | 3.9162 | 2.6 | (0,1,1) |
| 27.55 | 3.2378 | 25.4 | (0,0,2) |
| 29.47 | 3.0305 | 1.1 | (1,1,1) |
| 29.47 | 3.0305 | 1.1 | (1,0,0) |
| 30.04 | 2.9743 | 17.5 | (1,1,0) |
| 32.08 | 2.7904 | 18.5 | (0,1,2) |
| 35.03 | 2.5614 | 100.0 | (1,1,2) |
| 35.03 | 2.5614 | 100.0 | (1,0,-1) |
| 36.12 | 2.4870 | 61.4 | (0,1,-2) |
| 36.49 | 2.4626 | 46.0 | (1,0,2) |
| 36.49 | 2.4626 | 46.0 | (1,1,-1) |
| 40.20 | 2.2435 | 64.6 | (0,2,0) |
| 40.76 | 2.2137 | 48.4 | (1,2,1) |
| 40.76 | 2.2137 | 48.4 | (1,-1,0) |
| 40.95 | 2.2038 | 7.9 | (0,2,1) |
| 41.85 | 2.1586 | 56.8 | (0,0,3) |
| 42.05 | 2.1490 | 28.3 | (1,2,0) |
| 44.30 | 2.0449 | 26.7 | (0,2,-1) |
| 44.31 | 2.0443 | 27.9 | (1,2,2) |
| 44.31 | 2.0443 | 27.9 | (1,-1,-1) |
| 44.73 | 2.0259 | 21.1 | (1,1,3) |
| 44.73 | 2.0259 | 21.1 | (1,0,-2) |
| 46.37 | 1.9581 | 59.0 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.43055
eV/atom
Energy/atom
-14.93210
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9321
eV/atom
Volume/atom
16.03
ų
c/a Ratio
2.0469
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
As · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072660
Reference Citation
The crystal structure and related material properties of VAs2 were obtained from the Materials Project database (MP-ID: mp-1072660, 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_VAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28647332
_cell_length_b 4.80948051
_cell_length_c 6.72718888
_cell_angle_alpha 78.84161564
_cell_angle_beta 75.86141485
_cell_angle_gamma 70.02156997
_symmetry_Int_Tables_number 1
_chemical_formula_structural VAs2
_chemical_formula_sum 'V2 As4'
_cell_volume 96.19612355
_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
V V0 1 0.15462901 0.88534471 0.80539727 1.0
V V1 1 0.84537099 0.11465529 0.19460273 1.0
As As2 1 0.40409443 0.29634092 0.89546922 1.0
As As3 1 0.59590557 0.70365908 0.10453078 1.0
As As4 1 0.85241621 0.76033650 0.53483008 1.0
As As5 1 0.14758379 0.23966350 0.46516992 1.0
