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Pr8Ge3Te3Se

Alexandria ALEX

Alex-ID: agm004680809 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr8Ge3Te3Se
Alex-ID
agm004680809
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
483.53
ų
Cell a
8.7603
Å
Cell b
8.7603
Å
Cell c
8.8607
Å
α angle
119.63
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ge3Te3Se
Pr
8.00 · 53.3%
Ge
3.00 · 20.0%
Te
3.00 · 20.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-1.1894
eV/atom
Corrected total energy
-82.8797
eV
Raw total energy
-82.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.1489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pr6Ge2Te3Se Pr Pr4Ge3

Computed at

2023-02-08 13:52:01.022729

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: agm004680809).

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 agm004680809
data_agm004680809
_cell_length_a     8.76031
_cell_length_b     8.76035
_cell_length_c     8.86070
_cell_angle_alpha  119.62602
_cell_angle_beta   89.99989
_cell_angle_gamma  120.00004
_cell_volume       483.53278
_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 0.25776 0.51552 0.27329 1.00000
  Pr2 Pr 0.74224 0.48448 0.72671 1.00000
  Pr3 Pr 0.75279 0.50558 0.27133 1.00000
  Pr4 Pr 0.24721 0.49442 0.72867 1.00000
  Pr5 Pr 0.75279 0.01854 0.27133 1.00000
  Pr6 Pr 0.24721 0.98146 0.72867 1.00000
  Pr7 Pr 0.26575 0.01854 0.27133 1.00000
  Pr8 Pr 0.73425 0.98146 0.72867 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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