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Tm4As2SeS

Alexandria ALEX

Alex-ID: agm083096874 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm4As2SeS
Alex-ID
agm083096874
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
180.72
ų
Cell a
6.9280
Å
Cell b
6.9280
Å
Cell c
3.9909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4As2SeS
Tm
4.00 · 50.0%
As
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.7823
eV/atom
Corrected total energy
-49.0614
eV
Raw total energy
-48.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
2.4242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_927_spg8

Decomposition

Tm2SeS Tm4AsS3 Tm3As2Se

Computed at

2025-03-09 08:29:31

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: agm083096874).

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 agm083096874
data_agm083096874
_cell_length_a     6.92804
_cell_length_b     6.92804
_cell_length_c     3.99092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.35924
_cell_volume       180.72433
_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 0.24556 0.75444 0.00000 1.00000
  Tm2 Tm 0.75444 0.24556 0.00000 1.00000
  Tm3 Tm 0.23770 0.23770 0.50000 1.00000
  Tm4 Tm 0.76230 0.76230 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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