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Mn3Sb4

Alexandria ALEX

Alex-ID: agm005488077 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Sb4
Alex-ID
agm005488077
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.19
ų
Cell a
14.3467
Å
Cell b
14.3467
Å
Cell c
14.3467
Å
α angle
167.14
°
β angle
167.14
°
γ angle
18.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Sb4
Mn
3.00 · 42.9%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
0.1685
eV/atom
Corrected total energy
-42.8185
eV
Raw total energy
-42.8185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.2939
Total magnetisation
4.8214
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

MnSb Sb

Computed at

2023-03-19 11:12:00.267378

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: agm005488077).

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 agm005488077
data_agm005488077
_cell_length_a     14.34666
_cell_length_b     14.34666
_cell_length_c     14.34666
_cell_angle_alpha  167.14336
_cell_angle_beta   167.14336
_cell_angle_gamma  18.22059
_cell_volume       146.19274
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.72662 0.72662 0.00000 1.00000
  Mn3 Mn 0.27338 0.27338 0.00000 1.00000
  Sb1 Sb 0.82684 0.82684 0.00000 1.00000
  Sb2 Sb 0.17316 0.17316 0.00000 1.00000
  Sb3 Sb 0.55599 0.55599 0.00000 1.00000
  Sb4 Sb 0.44401 0.44401 0.00000 1.00000
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