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Tm2Si5IrOs2

Alexandria ALEX

Alex-ID: agm047118904 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tm2Si5IrOs2
Alex-ID
agm047118904
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
328.41
ų
Cell a
8.0915
Å
Cell b
8.0915
Å
Cell c
5.7090
Å
α angle
71.10
°
β angle
108.90
°
γ angle
86.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Si5IrOs2
Tm
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
2.00 · 10.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.7851
eV/atom
Corrected total energy
-150.4593
eV
Raw total energy
-150.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.6446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Tm2Si5Os3 Tm2Si5Ir2Os

Computed at

2025-03-24 09:16:10

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: agm047118904).

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 agm047118904
data_agm047118904
_cell_length_a     8.09152
_cell_length_b     8.09152
_cell_length_c     5.70903
_cell_angle_alpha  71.09633
_cell_angle_beta   108.90367
_cell_angle_gamma  86.22796
_cell_volume       328.40817
_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 0.40270 0.86622 0.25913 1.00000
  Tm2 Tm 0.86622 0.40270 0.24087 1.00000
  Tm3 Tm 0.59730 0.13378 0.74087 1.00000
  Tm4 Tm 0.13378 0.59730 0.75913 1.00000
  Si1 Si 0.73181 0.06587 0.33191 1.00000
  Si2 Si 0.06587 0.73181 0.16809 1.00000
  Si3 Si 0.26819 0.93413 0.66809 1.00000
  Si4 Si 0.93413 0.26819 0.83191 1.00000
  Si5 Si 0.51373 0.51373 0.25000 1.00000
  Si6 Si 0.48627 0.48627 0.75000 1.00000
  Si7 Si 0.20611 0.20611 0.25000 1.00000
  Si8 Si 0.79389 0.79389 0.75000 1.00000
  Si9 Si 0.77328 0.77328 0.25000 1.00000
  Si10 Si 0.22672 0.22672 0.75000 1.00000
  Ir1 Ir 0.00052 0.00052 0.25000 1.00000
  Ir2 Ir 0.99948 0.99948 0.75000 1.00000
  Os1 Os 0.45686 0.25502 0.13232 1.00000
  Os2 Os 0.25502 0.45686 0.36768 1.00000
  Os3 Os 0.54314 0.74498 0.86768 1.00000
  Os4 Os 0.74498 0.54314 0.63232 1.00000
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