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Tm5P4S

Alexandria ALEX

Alex-ID: agm056787293 · Space group: Immm (#71)

Basic Information

Formula
Tm5P4S
Alex-ID
agm056787293
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.56
ų
Cell a
10.4007
Å
Cell b
10.4007
Å
Cell c
10.4007
Å
α angle
158.20
°
β angle
149.05
°
γ angle
38.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5P4S
Tm
5.00 · 50.0%
P
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.7973
eV/atom
Corrected total energy
-66.0972
eV
Raw total energy
-65.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Tm5P4S

Computed at

2024-11-13 10:34:13.401896

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: agm056787293).

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 agm056787293
data_agm056787293
_cell_length_a     10.40072
_cell_length_b     10.40072
_cell_length_c     10.40072
_cell_angle_alpha  158.20180
_cell_angle_beta   149.05058
_cell_angle_gamma  38.17570
_cell_volume       214.55723
_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 0.89653 0.89653 0.00000 1.00000
  Tm2 Tm 0.69985 0.69985 0.00000 1.00000
  Tm3 Tm 0.30015 0.30015 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.10347 0.10347 0.00000 1.00000
  P1 P 0.59872 0.09872 0.50000 1.00000
  P2 P 0.19963 0.69963 0.50000 1.00000
  P3 P 0.80037 0.30037 0.50000 1.00000
  P4 P 0.40128 0.90128 0.50000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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