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Sb2Mo

Alexandria ALEX

Alex-ID: agm005448059 · Space group: I4/mcm (#140)

Basic Information

Formula
Sb2Mo
Alex-ID
agm005448059
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
127.27
ų
Cell a
5.5054
Å
Cell b
5.5054
Å
Cell c
5.5054
Å
α angle
106.42
°
β angle
106.42
°
γ angle
115.77
°

Composition

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

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
0.0837
eV/atom
Corrected total energy
-37.6495
eV
Raw total energy
-37.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.2599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Sb7Mo3 Mo

Computed at

2023-03-21 15:16:23.875118

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: agm005448059).

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 agm005448059
data_agm005448059
_cell_length_a     5.50538
_cell_length_b     5.50538
_cell_length_c     5.50538
_cell_angle_alpha  106.41661
_cell_angle_beta   106.41661
_cell_angle_gamma  115.77008
_cell_volume       127.27483
_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 0.15737 0.34263 0.50000 1.00000
  Sb2 Sb 0.84263 0.65737 0.50000 1.00000
  Sb3 Sb 0.65737 0.15737 0.81475 1.00000
  Sb4 Sb 0.34263 0.84263 0.18525 1.00000
  Mo1 Mo 0.75000 0.75000 0.00000 1.00000
  Mo2 Mo 0.25000 0.25000 0.00000 1.00000
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