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Al2V5Mo2

Alexandria ALEX

Alex-ID: agm005565862 · Space group: P-1 (#2)

Basic Information

Formula
Al2V5Mo2
Alex-ID
agm005565862
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.44
ų
Cell a
2.6445
Å
Cell b
6.6954
Å
Cell c
9.1876
Å
α angle
121.39
°
β angle
101.79
°
γ angle
98.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V5Mo2
Al
2.00 · 22.2%
V
5.00 · 55.6%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.1200
eV/atom
Corrected total energy
-75.8260
eV
Raw total energy
-75.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0651
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_502_spg2

Decomposition

AlV3 Al2(VMo)3 V3Mo2

Computed at

2023-06-02 08:35:12.350069

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: agm005565862).

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 agm005565862
data_agm005565862
_cell_length_a     2.64446
_cell_length_b     6.69541
_cell_length_c     9.18760
_cell_angle_alpha  121.39035
_cell_angle_beta   101.79295
_cell_angle_gamma  98.55705
_cell_volume       129.43636
_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
  Al1 Al 0.30281 0.66935 0.67220 1.00000
  Al2 Al 0.69719 0.33065 0.32780 1.00000
  V1 V 0.89317 0.44180 0.10794 1.00000
  V2 V 0.10683 0.55820 0.89206 1.00000
  V3 V 0.42906 0.22330 0.55793 1.00000
  V4 V 0.57094 0.77670 0.44207 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.21359 0.11288 0.77661 1.00000
  Mo2 Mo 0.78641 0.88712 0.22339 1.00000
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