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SrPr(TmS2)4

Alexandria ALEX

Alex-ID: agm004920186 · Space group: R3m (#160)

Basic Information

Formula
SrPr(TmS2)4
Alex-ID
agm004920186
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
381.83
ų
Cell a
8.0820
Å
Cell b
8.0820
Å
Cell c
8.2058
Å
α angle
60.50
°
β angle
60.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr(TmS2)4
Sr
1.00 · 7.1%
Pr
1.00 · 7.1%
Tm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-2.3459
eV/atom
Corrected total energy
-90.2218
eV
Raw total energy
-84.9141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Tm5S6 Pr4(TmS2)11 Sr(TmS2)2 PrS

Computed at

2022-07-02 16:39:17.381964

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: agm004920186).

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 agm004920186
data_agm004920186
_cell_length_a     8.08198
_cell_length_b     8.08198
_cell_length_c     8.20579
_cell_angle_alpha  60.49784
_cell_angle_beta   60.49784
_cell_angle_gamma  60.00000
_cell_volume       381.82874
_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
  Sr1 Sr 0.37272 0.37272 0.88185 1.00000
  Pr1 Pr 0.00170 0.00170 0.99490 1.00000
  Tm1 Tm 0.62542 0.62542 0.12373 1.00000
  Tm2 Tm 0.00174 0.49461 0.50191 1.00000
  Tm3 Tm 0.49461 0.00174 0.50191 1.00000
  Tm4 Tm 0.00174 0.00174 0.50191 1.00000
  S1 S 0.24450 0.79076 0.72024 1.00000
  S2 S 0.79076 0.24450 0.72024 1.00000
  S3 S 0.24450 0.24450 0.72024 1.00000
  S4 S 0.23456 0.23456 0.29633 1.00000
  S5 S 0.74873 0.23259 0.26995 1.00000
  S6 S 0.23259 0.74873 0.26995 1.00000
  S7 S 0.74873 0.74873 0.26995 1.00000
  S8 S 0.75770 0.75770 0.72690 1.00000
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