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Pr8Te4As3Se

Alexandria ALEX

Alex-ID: agm004720522 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Te4As3Se
Alex-ID
agm004720522
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
488.47
ų
Cell a
8.7354
Å
Cell b
8.9484
Å
Cell c
8.7355
Å
α angle
119.22
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Te4As3Se
Pr
8.00 · 50.0%
Te
4.00 · 25.0%
As
3.00 · 18.8%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.5751
eV/atom
Corrected total energy
-93.4797
eV
Raw total energy
-93.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr6Te3As2Se Pr2TeAs

Computed at

2023-02-01 18:13:03.354800

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: agm004720522).

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 agm004720522
data_agm004720522
_cell_length_a     8.73536
_cell_length_b     8.94845
_cell_length_c     8.73548
_cell_angle_alpha  119.21778
_cell_angle_beta   119.99954
_cell_angle_gamma  90.00000
_cell_volume       488.46983
_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 0.24254 0.72076 0.97821 1.00000
  Pr2 Pr 0.24260 0.72080 0.48519 1.00000
  Pr3 Pr 0.25980 0.27938 0.51960 1.00000
  Pr4 Pr 0.73567 0.72076 0.97821 1.00000
  Pr5 Pr 0.26433 0.27924 0.02179 1.00000
  Pr6 Pr 0.74020 0.72062 0.48040 1.00000
  Pr7 Pr 0.75740 0.27920 0.51481 1.00000
  Pr8 Pr 0.75746 0.27924 0.02179 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
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