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Tm6Fe2Sb

Alexandria ALEX

Alex-ID: agm005705365 · Space group: Immm (#71)

Basic Information

Formula
Tm6Fe2Sb
Alex-ID
agm005705365
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
436.40
ų
Cell a
8.2801
Å
Cell b
8.2801
Å
Cell c
8.2801
Å
α angle
107.00
°
β angle
110.77
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Fe2Sb
Tm
12.00 · 66.7%
Fe
4.00 · 22.2%
Sb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-101.1268
eV
Raw total energy
-101.1268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.1341
Total magnetisation
0.9682
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm6FeSb2 TmFe2 Tm

Computed at

2023-07-07 01:43:33.669171

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: agm005705365).

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 agm005705365
data_agm005705365
_cell_length_a     8.28012
_cell_length_b     8.28012
_cell_length_c     8.28012
_cell_angle_alpha  106.99539
_cell_angle_beta   110.77233
_cell_angle_gamma  110.67396
_cell_volume       436.39827
_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
  Tm1 Tm 0.53009 0.81414 0.71595 1.00000
  Tm2 Tm 0.46991 0.18586 0.28405 1.00000
  Tm3 Tm 0.09819 0.81414 0.28405 1.00000
  Tm4 Tm 0.90181 0.18586 0.71595 1.00000
  Tm5 Tm 0.78131 0.01424 0.23293 1.00000
  Tm6 Tm 0.21869 0.98576 0.76707 1.00000
  Tm7 Tm 0.21869 0.45162 0.23293 1.00000
  Tm8 Tm 0.78131 0.54838 0.76707 1.00000
  Tm9 Tm 0.69746 0.31530 0.01276 1.00000
  Tm10 Tm 0.30254 0.68470 0.98724 1.00000
  Tm11 Tm 0.30254 0.31530 0.61784 1.00000
  Tm12 Tm 0.69746 0.68470 0.38216 1.00000
  Fe1 Fe 0.50000 0.10912 0.60912 1.00000
  Fe2 Fe 0.50000 0.89088 0.39088 1.00000
  Fe3 Fe 0.61511 0.61511 0.00000 1.00000
  Fe4 Fe 0.38489 0.38489 1.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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