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Mn4Sb3

Alexandria ALEX

Alex-ID: agm005485824 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Sb3
Alex-ID
agm005485824
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.05
ų
Cell a
11.8354
Å
Cell b
11.8354
Å
Cell c
11.8354
Å
α angle
163.54
°
β angle
163.54
°
γ angle
23.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Sb3
Mn
4.00 · 57.1%
Sb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-48.1657
eV
Raw total energy
-48.1657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
4.2706
Total magnetisation
11.7444
μB

Additional Information

Prototype ID

A3B4_129_spg139

Decomposition

MnSb Mn

Computed at

2023-03-19 09:47:24.570929

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: agm005485824).

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 agm005485824
data_agm005485824
_cell_length_a     11.83536
_cell_length_b     11.83536
_cell_length_c     11.83536
_cell_angle_alpha  163.54120
_cell_angle_beta   163.54120
_cell_angle_gamma  23.35773
_cell_volume       133.05228
_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 0.88056 0.88056 0.00000 1.00000
  Mn2 Mn 0.11944 0.11944 0.00000 1.00000
  Mn3 Mn 0.56071 0.56071 0.00000 1.00000
  Mn4 Mn 0.43929 0.43929 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.67795 0.67795 0.00000 1.00000
  Sb3 Sb 0.32205 0.32205 0.00000 1.00000
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