Navigation

HEAS Data Platform · Materials Science Database

MnSb3

Alexandria ALEX

Alex-ID: agm005492367 · Space group: Cmcm (#63)

Basic Information

Formula
MnSb3
Alex-ID
agm005492367
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.18
ų
Cell a
7.4181
Å
Cell b
7.4181
Å
Cell c
4.0138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSb3
Mn
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4839
eV/atom
Formation energy
0.4707
eV/atom
Corrected total energy
-39.3082
eV
Raw total energy
-39.3082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
5.0456
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3_1267_spg63

Decomposition

MnSb Sb

Computed at

2023-03-19 02:16:46.741982

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: agm005492367).

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 agm005492367
data_agm005492367
_cell_length_a     7.41806
_cell_length_b     7.41806
_cell_length_c     4.01383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.27604
_cell_volume       207.18495
_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 0.47579 0.52421 0.25000 1.00000
  Mn2 Mn 0.52421 0.47579 0.75000 1.00000
  Sb1 Sb 0.90740 0.09260 0.75000 1.00000
  Sb2 Sb 0.09260 0.90740 0.25000 1.00000
  Sb3 Sb 0.88111 0.57834 0.75000 1.00000
  Sb4 Sb 0.11889 0.42166 0.25000 1.00000
  Sb5 Sb 0.42166 0.11889 0.75000 1.00000
  Sb6 Sb 0.57834 0.88111 0.25000 1.00000
Get direct link