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Sb2Mo

Alexandria ALEX

Alex-ID: agm005477556 · Space group: C2/m (#12)

Basic Information

Formula
Sb2Mo
Alex-ID
agm005477556
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.94
ų
Cell a
6.1084
Å
Cell b
6.1084
Å
Cell c
7.4754
Å
α angle
69.33
°
β angle
69.33
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Mo
Sb
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-37.6562
eV
Raw total energy
-37.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
2.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2622_spg8

Decomposition

Sb7Mo3 Mo

Computed at

2023-03-21 15:26:11.544914

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: agm005477556).

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 agm005477556
data_agm005477556
_cell_length_a     6.10845
_cell_length_b     6.10845
_cell_length_c     7.47536
_cell_angle_alpha  69.33048
_cell_angle_beta   69.33048
_cell_angle_gamma  32.65098
_cell_volume       139.93889
_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
  Sb1 Sb 0.03044 0.03044 0.76647 1.00000
  Sb2 Sb 0.69399 0.69399 0.30230 1.00000
  Sb3 Sb 0.96956 0.96956 0.23353 1.00000
  Sb4 Sb 0.30601 0.30601 0.69770 1.00000
  Mo1 Mo 0.35800 0.35800 0.02565 1.00000
  Mo2 Mo 0.64200 0.64200 0.97435 1.00000
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