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PmTh4S5

Alexandria ALEX

Alex-ID: agm062793530 · Space group: C2/m (#12)

Basic Information

Formula
PmTh4S5
Alex-ID
agm062793530
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.25
ų
Cell a
6.9759
Å
Cell b
6.9759
Å
Cell c
9.9002
Å
α angle
61.93
°
β angle
118.07
°
γ angle
146.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh4S5
Pm
1.00 · 10.0%
Th
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-2.2067
eV/atom
Corrected total energy
-77.1447
eV
Raw total energy
-73.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

PmTh3S4 ThS

Computed at

2025-02-03 06:56:06

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: agm062793530).

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 agm062793530
data_agm062793530
_cell_length_a     6.97594
_cell_length_b     6.97594
_cell_length_c     9.90021
_cell_angle_alpha  61.92993
_cell_angle_beta   118.07007
_cell_angle_gamma  146.21945
_cell_volume       233.24768
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.40015 0.59985 0.09903 1.00000
  Th2 Th 0.79993 0.20007 0.70193 1.00000
  Th3 Th 0.20007 0.79993 0.29807 1.00000
  Th4 Th 0.59985 0.40015 0.90097 1.00000
  S1 S 0.80192 0.19808 0.20158 1.00000
  S2 S 0.19808 0.80192 0.79842 1.00000
  S3 S 0.59970 0.40030 0.40063 1.00000
  S4 S 0.00000 0.00000 0.00000 1.00000
  S5 S 0.40030 0.59970 0.59937 1.00000
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