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MnSb6Ir

Alexandria ALEX

Alex-ID: agm005803193 · Space group: C2/m (#12)

Basic Information

Formula
MnSb6Ir
Alex-ID
agm005803193
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.48
ų
Cell a
8.1294
Å
Cell b
8.1294
Å
Cell c
8.1151
Å
α angle
109.42
°
β angle
109.53
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSb6Ir
Mn
2.00 · 12.5%
Sb
12.00 · 75.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-88.0013
eV
Raw total energy
-88.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.8465
Total magnetisation
3.9907
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Sb3Ir MnSb Sb

Computed at

2023-07-24 23:46:28.954232

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: agm005803193).

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 agm005803193
data_agm005803193
_cell_length_a     8.12939
_cell_length_b     8.12939
_cell_length_c     8.11507
_cell_angle_alpha  109.41655
_cell_angle_beta   109.52569
_cell_angle_gamma  109.54283
_cell_volume       412.47940
_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 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.15291 0.66159 0.81450 1.00000
  Sb2 Sb 0.84709 0.33841 0.18550 1.00000
  Sb3 Sb 0.84221 0.66117 0.50338 1.00000
  Sb4 Sb 0.15779 0.33883 0.49662 1.00000
  Sb5 Sb 0.81672 0.15340 0.65998 1.00000
  Sb6 Sb 0.18328 0.84660 0.34002 1.00000
  Sb7 Sb 0.50658 0.84326 0.65998 1.00000
  Sb8 Sb 0.49342 0.15674 0.34002 1.00000
  Sb9 Sb 0.66413 0.81734 0.15749 1.00000
  Sb10 Sb 0.33587 0.18266 0.84251 1.00000
  Sb11 Sb 0.65985 0.50664 0.84251 1.00000
  Sb12 Sb 0.34015 0.49336 0.15749 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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