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TmGaSi2Ir5

Alexandria ALEX

Alex-ID: agm005169784 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TmGaSi2Ir5
Alex-ID
agm005169784
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.43
ų
Cell a
3.9938
Å
Cell b
3.9938
Å
Cell c
10.3085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGaSi2Ir5
Tm
1.00 · 11.1%
Ga
1.00 · 11.1%
Si
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4073
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-65.8789
eV
Raw total energy
-65.8789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

TmIr2 GaIr Tm6Si19Ir30 Ir

Computed at

2023-01-19 13:52:48.747595

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: agm005169784).

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 agm005169784
data_agm005169784
_cell_length_a     3.99380
_cell_length_b     3.99380
_cell_length_c     10.30851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.42555
_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 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.27470 1.00000
  Si2 Si 0.50000 0.50000 0.72530 1.00000
  Ir1 Ir 0.00000 0.50000 0.15338 1.00000
  Ir2 Ir 0.50000 0.00000 0.15338 1.00000
  Ir3 Ir 0.00000 0.50000 0.84662 1.00000
  Ir4 Ir 0.50000 0.00000 0.84662 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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