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Tm6Fe2Ir

Alexandria ALEX

Alex-ID: agm005703975 · Space group: Immm (#71)

Basic Information

Formula
Tm6Fe2Ir
Alex-ID
agm005703975
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
403.41
ų
Cell a
8.0634
Å
Cell b
8.0634
Å
Cell c
8.0634
Å
α angle
108.16
°
β angle
110.49
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Fe2Ir
Tm
12.00 · 66.7%
Fe
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2647
eV/atom
Corrected total energy
-109.9950
eV
Raw total energy
-109.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
16.8044
Total magnetisation
2.8016
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm3Ir TmFe2 Tm

Computed at

2023-07-07 01:43:49.268141

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: agm005703975).

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 agm005703975
data_agm005703975
_cell_length_a     8.06341
_cell_length_b     8.06341
_cell_length_c     8.06341
_cell_angle_alpha  108.15813
_cell_angle_beta   110.49427
_cell_angle_gamma  109.77003
_cell_volume       403.40877
_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 0.56754 0.74417 0.82336 1.00000
  Tm2 Tm 0.43246 0.25583 0.17664 1.00000
  Tm3 Tm 0.07919 0.25583 0.82336 1.00000
  Tm4 Tm 0.92081 0.74417 0.17664 1.00000
  Tm5 Tm 0.81161 0.73878 0.55039 1.00000
  Tm6 Tm 0.18839 0.26122 0.44961 1.00000
  Tm7 Tm 0.18839 0.73878 0.92717 1.00000
  Tm8 Tm 0.81161 0.26122 0.07282 1.00000
  Tm9 Tm 0.68582 0.35403 0.66821 1.00000
  Tm10 Tm 0.31418 0.64597 0.33179 1.00000
  Tm11 Tm 0.31418 0.98239 0.66821 1.00000
  Tm12 Tm 0.68582 0.01761 0.33179 1.00000
  Fe1 Fe 0.50000 0.38987 0.88987 1.00000
  Fe2 Fe 0.50000 0.61013 0.11013 1.00000
  Fe3 Fe 0.66687 1.00000 0.66687 1.00000
  Fe4 Fe 0.33313 0.00000 0.33313 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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