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AlV2Mo3

Alexandria ALEX

Alex-ID: agm005809099 · Space group: C2/m (#12)

Basic Information

Formula
AlV2Mo3
Alex-ID
agm005809099
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.08
ų
Cell a
4.4086
Å
Cell b
6.9761
Å
Cell c
7.5449
Å
α angle
123.50
°
β angle
90.05
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV2Mo3
Al
2.00 · 16.7%
V
4.00 · 33.3%
Mo
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-110.5532
eV
Raw total energy
-110.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.3209
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

V2Mo3 Al2(VMo)3 AlMo3

Computed at

2023-08-26 18:15:41.197670

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: agm005809099).

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 agm005809099
data_agm005809099
_cell_length_a     4.40859
_cell_length_b     6.97606
_cell_length_c     7.54491
_cell_angle_alpha  123.49644
_cell_angle_beta   90.04956
_cell_angle_gamma  108.38935
_cell_volume       179.07714
_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 0.87377 0.74732 0.88450 1.00000
  Al2 Al 0.12623 0.25268 0.11550 1.00000
  V1 V 0.53668 0.07427 0.86514 1.00000
  V2 V 0.46332 0.92573 0.13486 1.00000
  V3 V 0.78760 0.57533 0.13131 1.00000
  V4 V 0.21240 0.42467 0.86869 1.00000
  Mo1 Mo 0.29169 0.58377 0.62219 1.00000
  Mo2 Mo 0.96207 0.92508 0.63286 1.00000
  Mo3 Mo 0.62427 0.24942 0.62929 1.00000
  Mo4 Mo 0.37573 0.75058 0.37071 1.00000
  Mo5 Mo 0.03793 0.07492 0.36714 1.00000
  Mo6 Mo 0.70831 0.41623 0.37781 1.00000
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