Navigation

HEAS Data Platform · Materials Science Database

Al(B2Mo3)2

Alexandria ALEX

Alex-ID: agm003661777 · Space group: I-42m (#121)

Basic Information

Formula
Al(B2Mo3)2
Alex-ID
agm003661777
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
134.38
ų
Cell a
5.7623
Å
Cell b
5.7623
Å
Cell c
5.7623
Å
α angle
89.24
°
β angle
120.44
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(B2Mo3)2
Al
1.00 · 9.1%
B
4.00 · 36.4%
Mo
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-97.4991
eV
Raw total energy
-97.4990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

BMo Al8Mo3 AlMo3

Computed at

2022-04-08 10:29:26.768064

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: agm003661777).

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 agm003661777
data_agm003661777
_cell_length_a     5.76231
_cell_length_b     5.76231
_cell_length_c     5.76231
_cell_angle_alpha  89.24288
_cell_angle_beta   120.43808
_cell_angle_gamma  120.43808
_cell_volume       134.38396
_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 0.00000 0.00000 1.00000
  B1 B 1.00000 0.30787 0.57344 1.00000
  B2 B 0.73443 0.42656 0.42656 1.00000
  B3 B 1.00000 0.57344 0.30787 1.00000
  B4 B 0.26557 0.69213 0.69213 1.00000
  Mo1 Mo 1.00000 0.92072 0.53673 1.00000
  Mo2 Mo 1.00000 0.53673 0.92072 1.00000
  Mo3 Mo 0.61601 0.07928 0.07928 1.00000
  Mo4 Mo 0.50000 0.00000 0.50000 1.00000
  Mo5 Mo 0.38399 0.46327 0.46327 1.00000
  Mo6 Mo 0.50000 0.50000 0.00000 1.00000
Get direct link