Navigation

HEAS Data Platform · Materials Science Database

Tm2Si3Ir

Alexandria ALEX

Alex-ID: agm003427872 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Si3Ir
Alex-ID
agm003427872
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
225.97
ų
Cell a
5.6721
Å
Cell b
5.6721
Å
Cell c
8.1139
Å
α angle
110.98
°
β angle
110.98
°
γ angle
88.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Si3Ir
Tm
4.00 · 33.3%
Si
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.9003
eV/atom
Corrected total energy
-78.9499
eV
Raw total energy
-78.9499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
3.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

TmSi2Ir TmSi

Computed at

2022-02-14 16:08:20.848996

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: agm003427872).

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 agm003427872
data_agm003427872
_cell_length_a     5.67213
_cell_length_b     5.67213
_cell_length_c     8.11395
_cell_angle_alpha  110.97615
_cell_angle_beta   110.97615
_cell_angle_gamma  88.61477
_cell_volume       225.97267
_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 0.75000 0.25000 0.50000 1.00000
  Tm2 Tm 0.74639 0.25361 0.00000 1.00000
  Tm3 Tm 0.25000 0.75000 0.50000 1.00000
  Tm4 Tm 0.25361 0.74639 0.00000 1.00000
  Si1 Si 0.83483 0.83483 0.16675 1.00000
  Si2 Si 0.66808 0.66808 0.83325 1.00000
  Si3 Si 0.16517 0.16517 0.83325 1.00000
  Si4 Si 0.33192 0.33192 0.16675 1.00000
  Si5 Si 0.16690 0.16690 0.33381 1.00000
  Si6 Si 0.83310 0.83310 0.66619 1.00000
  Ir1 Ir 0.66603 0.66603 0.33205 1.00000
  Ir2 Ir 0.33397 0.33397 0.66795 1.00000
Get direct link