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Pr2Tm3ThS6

Alexandria ALEX

Alex-ID: agm033930090 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm3ThS6
Alex-ID
agm033930090
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.57
ų
Cell a
8.9606
Å
Cell b
8.9606
Å
Cell c
8.1027
Å
α angle
74.48
°
β angle
105.52
°
γ angle
154.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm3ThS6
Pr
2.00 · 16.7%
Tm
3.00 · 25.0%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-2.2777
eV/atom
Corrected total energy
-82.5025
eV
Raw total energy
-78.5217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm4ThS5 PrTmS2 PrTh3S4

Computed at

2025-03-24 11:31:39

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: agm033930090).

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 agm033930090
data_agm033930090
_cell_length_a     8.96063
_cell_length_b     8.96063
_cell_length_c     8.10270
_cell_angle_alpha  74.47565
_cell_angle_beta   105.52435
_cell_angle_gamma  154.98440
_cell_volume       264.57070
_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
  Pr1 Pr 0.16540 0.83460 0.83027 1.00000
  Pr2 Pr 0.83460 0.16540 0.16973 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16803 0.83197 0.33598 1.00000
  Tm3 Tm 0.83197 0.16803 0.66402 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.67100 0.32900 0.56876 1.00000
  S2 S 0.33817 0.66183 0.90235 1.00000
  S3 S 0.32900 0.67100 0.43124 1.00000
  S4 S 0.00672 0.99328 0.23841 1.00000
  S5 S 0.99328 0.00672 0.76159 1.00000
  S6 S 0.66183 0.33817 0.09765 1.00000
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