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MgFeSb6

Alexandria ALEX

Alex-ID: agm005803764 · Space group: C2/m (#12)

Basic Information

Formula
MgFeSb6
Alex-ID
agm005803764
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.60
ų
Cell a
8.4636
Å
Cell b
8.4636
Å
Cell c
8.1445
Å
α angle
108.28
°
β angle
107.99
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFeSb6
Mg
2.00 · 12.5%
Fe
2.00 · 12.5%
Sb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-69.6402
eV
Raw total energy
-69.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.9098
Total magnetisation
1.2472
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

FeSb3 Sb Mg3Sb2

Computed at

2023-07-24 23:20:35.884887

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: agm005803764).

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 agm005803764
data_agm005803764
_cell_length_a     8.46356
_cell_length_b     8.46356
_cell_length_c     8.14449
_cell_angle_alpha  108.27568
_cell_angle_beta   107.98671
_cell_angle_gamma  113.64555
_cell_volume       439.59741
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.15445 0.68271 0.83715 1.00000
  Sb2 Sb 0.84555 0.31729 0.16285 1.00000
  Sb3 Sb 0.85802 0.62213 0.48016 1.00000
  Sb4 Sb 0.14198 0.37787 0.51984 1.00000
  Sb5 Sb 0.81341 0.18085 0.67046 1.00000
  Sb6 Sb 0.18659 0.81915 0.32954 1.00000
  Sb7 Sb 0.48961 0.85705 0.67046 1.00000
  Sb8 Sb 0.51039 0.14295 0.32954 1.00000
  Sb9 Sb 0.63245 0.80985 0.12447 1.00000
  Sb10 Sb 0.36755 0.19015 0.87553 1.00000
  Sb11 Sb 0.68538 0.50797 0.87553 1.00000
  Sb12 Sb 0.31462 0.49203 0.12447 1.00000
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