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HEAS Data Platform · Materials Science Database

AlV11B8

Alexandria ALEX

Alex-ID: agm008301014 · Space group: P2/m (#10)

Basic Information

Formula
AlV11B8
Alex-ID
agm008301014
Elements
3
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.42
ų
Cell a
3.0446
Å
Cell b
5.7082
Å
Cell c
11.4171
Å
α angle
90.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV11B8
Al
1.00 · 5.0%
V
11.00 · 55.0%
B
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.6845
eV/atom
Corrected total energy
-171.1601
eV
Raw total energy
-171.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
12.1475
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB8C11_4_spg10

Decomposition

V3B2 Al3V VB

Computed at

2024-09-13 11:16:12.277813

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: agm008301014).

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 agm008301014
data_agm008301014
_cell_length_a     3.04460
_cell_length_b     5.70821
_cell_length_c     11.41712
_cell_angle_alpha  90.10943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.42019
_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 0.00000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.17036 0.59137 1.00000
  V2 V 0.50000 0.17780 0.08887 1.00000
  V3 V 0.50000 0.82964 0.40863 1.00000
  V4 V 0.50000 0.82220 0.91113 1.00000
  V5 V 0.50000 0.31889 0.33502 1.00000
  V6 V 0.50000 0.32284 0.83940 1.00000
  V7 V 0.50000 0.68111 0.66498 1.00000
  V8 V 0.50000 0.67716 0.16060 1.00000
  V9 V 0.00000 0.50000 0.00000 1.00000
  V10 V 0.00000 0.00103 0.25088 1.00000
  V11 V 0.00000 0.99897 0.74912 1.00000
  B1 B 0.00000 0.61088 0.30511 1.00000
  B2 B 0.00000 0.61077 0.80442 1.00000
  B3 B 0.00000 0.38912 0.69489 1.00000
  B4 B 0.00000 0.38923 0.19558 1.00000
  B5 B 0.00000 0.89152 0.55526 1.00000
  B6 B 0.00000 0.88948 0.05512 1.00000
  B7 B 0.00000 0.10848 0.44474 1.00000
  B8 B 0.00000 0.11052 0.94488 1.00000
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