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Pr4GeTe2Se

Alexandria ALEX

Alex-ID: agm034706160 · Space group: Imma (#74)

Basic Information

Formula
Pr4GeTe2Se
Alex-ID
agm034706160
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
491.78
ų
Cell a
8.8599
Å
Cell b
8.8599
Å
Cell c
8.8599
Å
α angle
120.31
°
β angle
119.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4GeTe2Se
Pr
8.00 · 50.0%
Ge
2.00 · 12.5%
Te
4.00 · 25.0%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.4694
eV/atom
Corrected total energy
-90.5644
eV
Raw total energy
-90.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
7.2269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Pr6Ge2Te3Se Pr6GeTe3Se2

Computed at

2025-03-01 03:43:05

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: agm034706160).

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 agm034706160
data_agm034706160
_cell_length_a     8.85994
_cell_length_b     8.85994
_cell_length_c     8.85994
_cell_angle_alpha  120.31047
_cell_angle_beta   119.68643
_cell_angle_gamma  90.00353
_cell_volume       491.78052
_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 0.26216 0.24904 0.48688 1.00000
  Pr2 Pr 0.26216 0.77528 0.01312 1.00000
  Pr3 Pr 0.73784 0.22472 0.98688 1.00000
  Pr4 Pr 0.73784 0.75096 0.51312 1.00000
  Pr5 Pr 0.26457 0.24436 0.02022 1.00000
  Pr6 Pr 0.72414 0.24436 0.47978 1.00000
  Pr7 Pr 0.27586 0.75564 0.52022 1.00000
  Pr8 Pr 0.73543 0.75564 0.97978 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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