Navigation

HEAS Data Platform · Materials Science Database

Tm4PSe2S

Alexandria ALEX

Alex-ID: agm018932007 · Space group: Imma (#74)

Basic Information

Formula
Tm4PSe2S
Alex-ID
agm018932007
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
351.66
ų
Cell a
7.9233
Å
Cell b
7.9233
Å
Cell c
7.9233
Å
α angle
120.17
°
β angle
119.85
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PSe2S
Tm
8.00 · 50.0%
P
2.00 · 12.5%
Se
4.00 · 25.0%
S
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.8659
eV/atom
Corrected total energy
-98.6640
eV
Raw total energy
-97.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tm2SeS Tm6P2Se3S

Computed at

2025-02-06 09:39:41

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: agm018932007).

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 agm018932007
data_agm018932007
_cell_length_a     7.92330
_cell_length_b     7.92330
_cell_length_c     7.92330
_cell_angle_alpha  120.17310
_cell_angle_beta   119.84848
_cell_angle_gamma  89.98155
_cell_volume       351.66354
_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 0.77460 0.25641 0.51819 1.00000
  Tm2 Tm 0.23822 0.25641 0.98181 1.00000
  Tm3 Tm 0.76178 0.74359 0.01819 1.00000
  Tm4 Tm 0.22540 0.74359 0.48181 1.00000
  Tm5 Tm 0.23987 0.25441 0.51454 1.00000
  Tm6 Tm 0.23987 0.72533 0.98546 1.00000
  Tm7 Tm 0.76013 0.27467 0.01454 1.00000
  Tm8 Tm 0.76013 0.74559 0.48546 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
Get direct link