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Tm4AsSe2

Alexandria ALEX

Alex-ID: agm005990518 · Space group: I-42d (#122)

Basic Information

Formula
Tm4AsSe2
Alex-ID
agm005990518
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
310.09
ų
Cell a
7.3854
Å
Cell b
7.3854
Å
Cell c
7.3854
Å
α angle
109.30
°
β angle
109.30
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4AsSe2
As
2.00 · 14.3%
Tm
8.00 · 57.1%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-1.2460
eV/atom
Corrected total energy
-76.4781
eV
Raw total energy
-76.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Tm3AsSe2 Tm

Computed at

2023-08-31 12:05:57

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: agm005990518).

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 agm005990518
data_agm005990518
_cell_length_a     7.38537
_cell_length_b     7.38537
_cell_length_c     7.38537
_cell_angle_alpha  109.29932
_cell_angle_beta   109.29932
_cell_angle_gamma  109.81557
_cell_volume       310.08678
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.26311 0.87932 0.25195 1.00000
  Tm2 Tm 0.98883 0.73689 0.61621 1.00000
  Tm3 Tm 0.62738 0.01117 0.74805 1.00000
  Tm4 Tm 0.12068 0.37262 0.38379 1.00000
  Tm5 Tm 0.48689 0.23883 0.11621 1.00000
  Tm6 Tm 0.76117 0.87738 0.24805 1.00000
  Tm7 Tm 0.12262 0.37068 0.88379 1.00000
  Tm8 Tm 0.62932 0.51311 0.75195 1.00000
  Se1 Se 0.87500 0.50102 0.12602 1.00000
  Se2 Se 0.25102 0.12500 0.62602 1.00000
  Se3 Se 0.37500 0.74898 0.87398 1.00000
  Se4 Se 0.49898 0.62500 0.37398 1.00000
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