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PrThAsSe

Alexandria ALEX

Alex-ID: agm005198802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrThAsSe
Alex-ID
agm005198802
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.79
ų
Cell a
5.0040
Å
Cell b
5.0040
Å
Cell c
11.2952
Å
α angle
77.20
°
β angle
77.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThAsSe
Pr
2.00 · 25.0%
Th
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4541
eV/atom
Formation energy
-1.1686
eV/atom
Corrected total energy
-50.0420
eV
Raw total energy
-50.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0718
eV
DOS at Fermi level
8.9226
Total magnetisation
-0.0044
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

Pr4AsSe3 Th4As3Se

Computed at

2022-08-07 12:38:39.892213

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: agm005198802).

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 agm005198802
data_agm005198802
_cell_length_a     5.00398
_cell_length_b     5.00398
_cell_length_c     11.29523
_cell_angle_alpha  77.20234
_cell_angle_beta   77.20234
_cell_angle_gamma  60.00000
_cell_volume       236.79120
_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 0.79727 0.79727 0.60820 1.00000
  Pr2 Pr 0.20273 0.20273 0.39180 1.00000
  Th1 Th 0.61678 0.61678 0.14965 1.00000
  Th2 Th 0.38322 0.38322 0.85035 1.00000
  As1 As 0.70432 0.70432 0.88703 1.00000
  As2 As 0.29568 0.29568 0.11297 1.00000
  Se1 Se 0.10669 0.10669 0.67994 1.00000
  Se2 Se 0.89331 0.89331 0.32006 1.00000
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