Basic Information
Formula
V2CrTe4
MP-ID
mp-1025278
Elements
3
Sites
7
Density
6.4778
g/cm³
Volume
170.28
ų
Cell a
7.3332
Å
Cell b
7.3332
Å
Cell c
6.8270
Å
α Angle
64.54
°
β Angle
64.54
°
γ Angle
31.22
°
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 |
|---|---|---|---|
| 14.01 | 6.3199 | 4.0 | (1,1,0) |
| 14.50 | 6.1090 | 1.5 | (0,0,1) |
| 15.01 | 5.9021 | 1.7 | (1,1,1) |
| 23.62 | 3.7673 | 5.9 | (1,0,0) |
| 25.30 | 3.5203 | 1.8 | (2,2,1) |
| 26.08 | 3.4161 | 9.0 | (1,0,1) |
| 26.13 | 3.4106 | 1.2 | (1,1,2) |
| 28.24 | 3.1599 | 26.4 | (2,2,0) |
| 29.24 | 3.0545 | 44.2 | (0,0,2) |
| 29.47 | 3.0315 | 100.0 | (1,0,-1) |
| 29.99 | 2.9796 | 63.3 | (2,1,1) |
| 30.29 | 2.9511 | 53.5 | (2,2,2) |
| 31.05 | 2.8804 | 11.2 | (2,1,0) |
| 35.73 | 2.5131 | 4.0 | (2,1,2) |
| 38.01 | 2.3671 | 12.4 | (1,1,-2) |
| 38.40 | 2.3439 | 38.7 | (2,1,-1) |
| 38.48 | 2.3392 | 8.5 | (3,3,1) |
| 39.23 | 2.2962 | 36.7 | (3,2,1) |
| 39.67 | 2.2718 | 12.9 | (3,3,2) |
| 40.42 | 2.2318 | 5.6 | (1,0,-2) |
| 40.60 | 2.2219 | 2.2 | (2,2,3) |
| 41.61 | 2.1707 | 2.2 | (3,2,2) |
| 42.47 | 2.1287 | 2.8 | (3,2,0) |
| 44.49 | 2.0363 | 3.5 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.50936
eV/atom
Energy/atom
-6.27994
eV/atom
Energy above Hull
0.0263
eV/atom
Uncorrected Energy
-6.0388
eV/atom
Volume/atom
24.33
ų
c/a Ratio
0.9310
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0006
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.046980
μB/ų
Elastic Properties
KVRH
53.889
GPa
GVRH
29.918
GPa
Young's Modulus E
75.738
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.801
Vickers Hardness Est.
4.336
GPa
Ductility
Brittle
Anisotropy
0.375
Lame λ
33.944
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3750
Homogeneous Poisson ν
0.2660
Debye Temperature
399.8
K
Sound Velocity
2,390.4
m/s
Homogeneity
0.2660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025278
Reference Citation
The crystal structure and related material properties of V2CrTe4 were obtained from the Materials Project database (MP-ID: mp-1025278, 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_V2CrTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33319943
_cell_length_b 7.33319943
_cell_length_c 6.82702994
_cell_angle_alpha 64.53556804
_cell_angle_beta 64.53556804
_cell_angle_gamma 31.22109709
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2CrTe4
_chemical_formula_sum 'V2 Cr1 Te4'
_cell_volume 170.28371016
_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 0.74271900 0.74271900 0.29965500 1.0
V V1 1 0.25728100 0.25728100 0.70034500 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Te Te3 1 0.88884800 0.88884800 0.45233400 1.0
Te Te4 1 0.11115200 0.11115200 0.54766600 1.0
Te Te5 1 0.63967900 0.63967900 0.01871400 1.0
Te Te6 1 0.36032100 0.36032100 0.98128600 1.0
