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V3Cr2Mo3

Alexandria ALEX

Alex-ID: agm005578956 · Space group: Cmcm (#63)

Basic Information

Formula
V3Cr2Mo3
Alex-ID
agm005578956
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.70
ų
Cell a
4.1765
Å
Cell b
5.1379
Å
Cell c
11.5627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cr2Mo3
V
6.00 · 37.5%
Cr
4.00 · 25.0%
Mo
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
0.1641
eV/atom
Corrected total energy
-155.5666
eV
Raw total energy
-155.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

VCr2 V2Mo3

Computed at

2023-06-06 09:19:03.915550

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005578956).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005578956
data_agm005578956
_cell_length_a     4.17654
_cell_length_b     5.13791
_cell_length_c     11.56269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.98159
_cell_volume       226.70114
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.92642 0.85283 0.40044 1.00000
  V2 V 0.07358 0.14717 0.90044 1.00000
  V3 V 0.92642 0.85283 0.09956 1.00000
  V4 V 0.07358 0.14717 0.59956 1.00000
  V5 V 0.74988 0.49975 0.25000 1.00000
  V6 V 0.25012 0.50025 0.75000 1.00000
  Cr1 Cr 0.80694 0.61387 0.85819 1.00000
  Cr2 Cr 0.19306 0.38613 0.35819 1.00000
  Cr3 Cr 0.80694 0.61387 0.64181 1.00000
  Cr4 Cr 0.19306 0.38613 0.14181 1.00000
  Mo1 Mo 0.63757 0.27513 0.47263 1.00000
  Mo2 Mo 0.36243 0.72487 0.97263 1.00000
  Mo3 Mo 0.63757 0.27513 0.02737 1.00000
  Mo4 Mo 0.36243 0.72487 0.52737 1.00000
  Mo5 Mo 0.46652 0.93303 0.25000 1.00000
  Mo6 Mo 0.53348 0.06697 0.75000 1.00000
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