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Tm8IrSe7

Alexandria ALEX

Alex-ID: agm045972416 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm8IrSe7
Alex-ID
agm045972416
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
377.44
ų
Cell a
8.1119
Å
Cell b
8.1119
Å
Cell c
8.1119
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8IrSe7
Tm
8.00 · 50.0%
Ir
1.00 · 6.3%
Se
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.5976
eV/atom
Corrected total energy
-94.6283
eV
Raw total energy
-94.6283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2359
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Tm6IrSe5 Tm7IrSe5 Tm5Se6

Computed at

2025-02-06 13:40:34

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: agm045972416).

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 agm045972416
data_agm045972416
_cell_length_a     8.11189
_cell_length_b     8.11189
_cell_length_c     8.11189
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       377.44227
_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 0.76614 0.76614 0.23386 1.00000
  Tm2 Tm 0.23386 0.76614 0.23386 1.00000
  Tm3 Tm 0.25000 0.25000 0.25000 1.00000
  Tm4 Tm 0.23386 0.76614 0.76614 1.00000
  Tm5 Tm 0.76614 0.23386 0.23386 1.00000
  Tm6 Tm 0.75000 0.75000 0.75000 1.00000
  Tm7 Tm 0.76614 0.23386 0.76614 1.00000
  Tm8 Tm 0.23386 0.23386 0.76614 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.50000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
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