Navigation

HEAS Data Platform · Materials Science Database

Tm4SiTe2As

Alexandria ALEX

Alex-ID: agm033440049 · Space group: Imma (#74)

Basic Information

Formula
Tm4SiTe2As
Alex-ID
agm033440049
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
418.24
ų
Cell a
8.3943
Å
Cell b
8.3943
Å
Cell c
8.3943
Å
α angle
120.15
°
β angle
119.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4SiTe2As
Tm
8.00 · 50.0%
Si
2.00 · 12.5%
Te
4.00 · 25.0%
As
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.2631
eV/atom
Corrected total energy
-88.6939
eV
Raw total energy
-88.6939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tm2TeAs Tm3SiTe2 TmSi

Computed at

2025-03-13 00:39:58

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: agm033440049).

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 agm033440049
data_agm033440049
_cell_length_a     8.39431
_cell_length_b     8.39431
_cell_length_c     8.39431
_cell_angle_alpha  120.15469
_cell_angle_beta   119.84847
_cell_angle_gamma  89.99746
_cell_volume       418.24089
_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 0.76355 0.74432 0.48077 1.00000
  Tm2 Tm 0.76355 0.28277 0.01923 1.00000
  Tm3 Tm 0.23645 0.71723 0.98077 1.00000
  Tm4 Tm 0.23645 0.25568 0.51923 1.00000
  Tm5 Tm 0.76541 0.74120 0.02421 1.00000
  Tm6 Tm 0.21699 0.74120 0.47579 1.00000
  Tm7 Tm 0.78301 0.25880 0.52421 1.00000
  Tm8 Tm 0.23459 0.25880 0.97579 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
Get direct link