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MnFeSb6

Alexandria ALEX

Alex-ID: agm005803824 · Space group: C2/m (#12)

Basic Information

Formula
MnFeSb6
Alex-ID
agm005803824
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.56
ų
Cell a
8.0227
Å
Cell b
8.0227
Å
Cell c
8.0776
Å
α angle
109.21
°
β angle
109.24
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFeSb6
Mn
2.00 · 12.5%
Fe
2.00 · 12.5%
Sb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-85.1125
eV
Raw total energy
-85.1125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0992
eV
DOS at Fermi level
5.8024
Total magnetisation
5.9900
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

MnFeSb6

Computed at

2023-07-24 23:45:30.408008

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: agm005803824).

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 agm005803824
data_agm005803824
_cell_length_a     8.02273
_cell_length_b     8.02273
_cell_length_c     8.07759
_cell_angle_alpha  109.20879
_cell_angle_beta   109.23825
_cell_angle_gamma  109.69350
_cell_volume       401.56116
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15345 0.65103 0.80448 1.00000
  Sb2 Sb 0.84655 0.34897 0.19552 1.00000
  Sb3 Sb 0.84015 0.67693 0.51708 1.00000
  Sb4 Sb 0.15985 0.32307 0.48292 1.00000
  Sb5 Sb 0.82120 0.14882 0.65438 1.00000
  Sb6 Sb 0.17880 0.85118 0.34562 1.00000
  Sb7 Sb 0.50556 0.83318 0.65438 1.00000
  Sb8 Sb 0.49444 0.16682 0.34562 1.00000
  Sb9 Sb 0.67401 0.82089 0.16682 1.00000
  Sb10 Sb 0.32599 0.17911 0.83318 1.00000
  Sb11 Sb 0.65408 0.50719 0.83318 1.00000
  Sb12 Sb 0.34592 0.49281 0.16682 1.00000
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