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Tm12Fe6Ag

Alexandria ALEX

Alex-ID: agm006129441 · Space group: Im-3 (#204)

Basic Information

Formula
Tm12Fe6Ag
Alex-ID
agm006129441
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
429.64
ų
Cell a
8.2333
Å
Cell b
8.2333
Å
Cell c
8.2333
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12Fe6Ag
Tm
12.00 · 63.2%
Fe
6.00 · 31.6%
Ag
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-108.6577
eV
Raw total energy
-108.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6648
Total magnetisation
4.4573
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Tm6Fe2Ag TmFe2 Tm

Computed at

2023-08-25 17:36:48.524501

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: agm006129441).

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 agm006129441
data_agm006129441
_cell_length_a     8.23333
_cell_length_b     8.23333
_cell_length_c     8.23333
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       429.64029
_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 0.29781 0.10203 0.80422 1.00000
  Tm2 Tm 0.29781 0.49360 0.19578 1.00000
  Tm3 Tm 0.70219 0.50640 0.80422 1.00000
  Tm4 Tm 0.70219 0.89797 0.19578 1.00000
  Tm5 Tm 0.10203 0.80422 0.29781 1.00000
  Tm6 Tm 0.49360 0.19578 0.29781 1.00000
  Tm7 Tm 0.50640 0.80422 0.70219 1.00000
  Tm8 Tm 0.89797 0.19578 0.70219 1.00000
  Tm9 Tm 0.80422 0.29781 0.10203 1.00000
  Tm10 Tm 0.19578 0.29781 0.49360 1.00000
  Tm11 Tm 0.80422 0.70219 0.50640 1.00000
  Tm12 Tm 0.19578 0.70219 0.89797 1.00000
  Fe1 Fe 0.38852 0.50000 0.88852 1.00000
  Fe2 Fe 0.61148 0.50000 0.11148 1.00000
  Fe3 Fe 0.50000 0.88852 0.38852 1.00000
  Fe4 Fe 0.50000 0.11148 0.61148 1.00000
  Fe5 Fe 0.88852 0.38852 0.50000 1.00000
  Fe6 Fe 0.11148 0.61148 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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