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PrAgTeSe

Alexandria ALEX

Alex-ID: agm005203513 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrAgTeSe
Alex-ID
agm005203513
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.21
ų
Cell a
4.7843
Å
Cell b
4.7843
Å
Cell c
12.2321
Å
α angle
78.72
°
β angle
78.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAgTeSe
Pr
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.0872
eV/atom
Corrected total energy
-37.2329
eV
Raw total energy
-37.2329
eV

Electronic Structure

Indirect band gap
1.4025
eV
Direct band gap
1.4266
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

Pr(AgTe)3 Pr2Se3

Computed at

2022-07-10 17:52:45.817855

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: agm005203513).

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 agm005203513
data_agm005203513
_cell_length_a     4.78433
_cell_length_b     4.78433
_cell_length_c     12.23208
_cell_angle_alpha  78.72228
_cell_angle_beta   78.72228
_cell_angle_gamma  60.00000
_cell_volume       236.21465
_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 0.11079 0.11079 0.66764 1.00000
  Pr2 Pr 0.88921 0.88921 0.33236 1.00000
  Ag1 Ag 0.69423 0.69423 0.91730 1.00000
  Ag2 Ag 0.30577 0.30577 0.08270 1.00000
  Te1 Te 0.61276 0.61276 0.16173 1.00000
  Te2 Te 0.38724 0.38724 0.83827 1.00000
  Se1 Se 0.80338 0.80338 0.58985 1.00000
  Se2 Se 0.19662 0.19662 0.41015 1.00000
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