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TmFe6

Alexandria ALEX

Alex-ID: agm005406503 · Space group: Im-3m (#229)

Basic Information

Formula
TmFe6
Alex-ID
agm005406503
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
107.41
ų
Cell a
5.1867
Å
Cell b
5.1867
Å
Cell c
5.1867
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmFe6
Tm
1.00 · 14.3%
Fe
6.00 · 85.7%

Energy & Stability

Energy above hull
0.6601
eV/atom
Formation energy
0.5938
eV/atom
Corrected total energy
-51.0913
eV
Raw total energy
-51.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1148
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

TmFe3 Fe

Computed at

2022-12-15 16:17:25.937352

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: agm005406503).

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 agm005406503
data_agm005406503
_cell_length_a     5.18675
_cell_length_b     5.18675
_cell_length_c     5.18675
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       107.41468
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.50000 0.75000 0.25000 1.00000
  Fe3 Fe 0.25000 0.50000 0.75000 1.00000
  Fe4 Fe 0.75000 0.25000 0.50000 1.00000
  Fe5 Fe 0.50000 0.25000 0.75000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
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