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HEAS Data Platform · Materials Science Database

Bi2MoAu

Alexandria ALEX

Alex-ID: agm002856909 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Bi2MoAu
Alex-ID
agm002856909
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
263.57
ų
Cell a
6.4811
Å
Cell b
6.4811
Å
Cell c
7.7701
Å
α angle
65.35
°
β angle
65.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2MoAu
Mo
2.00 · 25.0%
Au
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8587
eV/atom
Formation energy
0.8147
eV/atom
Corrected total energy
-37.2234
eV
Raw total energy
-37.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
3.8318
Total magnetisation
1.9975
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi2Au Mo

Computed at

2016-03-17 12:04:05

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: agm002856909).

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 agm002856909
data_agm002856909
_cell_length_a     6.48114
_cell_length_b     6.48114
_cell_length_c     7.77009
_cell_angle_alpha  65.35108
_cell_angle_beta   65.35108
_cell_angle_gamma  90.00000
_cell_volume       263.56971
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.60889 0.12500 0.25000 1.00000
  Bi2 Bi 0.14111 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.39111 0.75000 1.00000
  Bi4 Bi 0.87500 0.85889 0.75000 1.00000
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