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V4Mo3

Alexandria ALEX

Alex-ID: agm009128641 · Space group: C2/m (#12)

Basic Information

Formula
V4Mo3
Alex-ID
agm009128641
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.10
ų
Cell a
5.0918
Å
Cell b
5.0918
Å
Cell c
5.1587
Å
α angle
83.43
°
β angle
83.43
°
γ angle
49.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Mo3
V
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.1185
eV/atom
Corrected total energy
-69.7969
eV
Raw total energy
-69.7969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
6.5435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_51_spg139

Decomposition

V4Mo3

Computed at

2024-11-13 22:17:05.096726

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: agm009128641).

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 agm009128641
data_agm009128641
_cell_length_a     5.09179
_cell_length_b     5.09179
_cell_length_c     5.15866
_cell_angle_alpha  83.42598
_cell_angle_beta   83.42598
_cell_angle_gamma  49.63909
_cell_volume       101.09733
_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 0.92642 0.28209 1.00000
  V2 V 0.07358 0.07358 0.71791 1.00000
  V3 V 0.78389 0.78389 0.85279 1.00000
  V4 V 0.21611 0.21611 0.14721 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.64350 0.64350 0.42396 1.00000
  Mo3 Mo 0.35650 0.35650 0.57604 1.00000
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