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Bi10Mo3

Alexandria ALEX

Alex-ID: agm005287818 · Space group: C2/m (#12)

Basic Information

Formula
Bi10Mo3
Alex-ID
agm005287818
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.37
ų
Cell a
10.3002
Å
Cell b
10.3002
Å
Cell c
7.4195
Å
α angle
81.65
°
β angle
81.65
°
γ angle
27.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi10Mo3
Bi
10.00 · 76.9%
Mo
3.00 · 23.1%

Energy & Stability

Energy above hull
0.3284
eV/atom
Formation energy
0.3284
eV/atom
Corrected total energy
-67.0332
eV
Raw total energy
-67.0332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
8.1813
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B10_13_spg12

Decomposition

Mo Bi

Computed at

2023-05-06 13:45:42.802254

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: agm005287818).

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 agm005287818
data_agm005287818
_cell_length_a     10.30021
_cell_length_b     10.30021
_cell_length_c     7.41949
_cell_angle_alpha  81.64655
_cell_angle_beta   81.64655
_cell_angle_gamma  27.58159
_cell_volume       360.36542
_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
  Bi1 Bi 0.23627 0.23627 0.15942 1.00000
  Bi2 Bi 0.76373 0.76373 0.84058 1.00000
  Bi3 Bi 0.86032 0.86032 0.17221 1.00000
  Bi4 Bi 0.13968 0.13968 0.82779 1.00000
  Bi5 Bi 0.46949 0.46949 0.22360 1.00000
  Bi6 Bi 0.53051 0.53051 0.77640 1.00000
  Bi7 Bi 0.67251 0.67251 0.41765 1.00000
  Bi8 Bi 0.32749 0.32749 0.58235 1.00000
  Bi9 Bi 0.06979 0.06979 0.31563 1.00000
  Bi10 Bi 0.93021 0.93021 0.68437 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.62132 0.62132 0.07572 1.00000
  Mo3 Mo 0.37868 0.37868 0.92428 1.00000
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