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Mn5Sb4

Alexandria ALEX

Alex-ID: agm005267243 · Space group: P-6m2 (#187)

Basic Information

Formula
Mn5Sb4
Alex-ID
agm005267243
Elements
2
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
172.32
ų
Cell a
4.2648
Å
Cell b
4.2648
Å
Cell c
10.9397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Sb4
Mn
5.00 · 55.6%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-61.9761
eV
Raw total energy
-61.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2136
Total magnetisation
14.5696
μB

Additional Information

Prototype ID

A4B5_116_spg187

Decomposition

MnSb Mn

Computed at

2023-04-21 03:14:10.197795

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: agm005267243).

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 agm005267243
data_agm005267243
_cell_length_a     4.26479
_cell_length_b     4.26479
_cell_length_c     10.93974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.31859
_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 0.66667 0.33333 0.62517 1.00000
  Mn2 Mn 0.66667 0.33333 0.12446 1.00000
  Mn3 Mn 0.66667 0.33333 0.37483 1.00000
  Mn4 Mn 0.66667 0.33333 0.87554 1.00000
  Mn5 Mn 0.33333 0.66667 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.75036 1.00000
  Sb2 Sb 0.33333 0.66667 0.24964 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.00000 0.00000 0.00000 1.00000
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