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Sb4Mo3

Alexandria ALEX

Alex-ID: agm005487662 · Space group: I4/mmm (#139)

Basic Information

Formula
Sb4Mo3
Alex-ID
agm005487662
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.55
ų
Cell a
14.6978
Å
Cell b
14.6978
Å
Cell c
14.6978
Å
α angle
167.21
°
β angle
167.21
°
γ angle
18.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4Mo3
Sb
4.00 · 57.1%
Mo
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-48.2012
eV
Raw total energy
-48.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.9141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Sb7Mo3 Mo

Computed at

2023-03-19 10:22:22.845307

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: agm005487662).

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 agm005487662
data_agm005487662
_cell_length_a     14.69780
_cell_length_b     14.69780
_cell_length_c     14.69780
_cell_angle_alpha  167.21180
_cell_angle_beta   167.21180
_cell_angle_gamma  18.12318
_cell_volume       155.55092
_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 0.83614 0.83614 0.00000 1.00000
  Sb2 Sb 0.16386 0.16386 0.00000 1.00000
  Sb3 Sb 0.55766 0.55766 0.00000 1.00000
  Sb4 Sb 0.44234 0.44234 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.72718 0.72718 0.00000 1.00000
  Mo3 Mo 0.27282 0.27282 0.00000 1.00000
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