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Pr4GeTe3

Alexandria ALEX

Alex-ID: agm047449865 · Space group: P2/c (#13)

Basic Information

Formula
Pr4GeTe3
Alex-ID
agm047449865
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
516.27
ų
Cell a
7.7277
Å
Cell b
9.0279
Å
Cell c
7.8483
Å
α angle
90.00
°
β angle
109.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4GeTe3
Pr
8.00 · 50.0%
Ge
2.00 · 12.5%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.3700
eV/atom
Corrected total energy
-88.2769
eV
Raw total energy
-88.2769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.7496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pr6GeTe5 Pr3GeTe2

Computed at

2025-01-04 06:34:37

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: agm047449865).

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 agm047449865
data_agm047449865
_cell_length_a     7.72768
_cell_length_b     9.02793
_cell_length_c     7.84835
_cell_angle_alpha  90.00000
_cell_angle_beta   109.45579
_cell_angle_gamma  90.00000
_cell_volume       516.27464
_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 0.01630 0.35495 0.26359 1.00000
  Pr2 Pr 0.49962 0.11364 0.27281 1.00000
  Pr3 Pr 0.51630 0.64505 0.26359 1.00000
  Pr4 Pr 0.99962 0.88636 0.27281 1.00000
  Pr5 Pr 0.00038 0.11364 0.72719 1.00000
  Pr6 Pr 0.48370 0.35495 0.73641 1.00000
  Pr7 Pr 0.50038 0.88636 0.72719 1.00000
  Pr8 Pr 0.98370 0.64505 0.73641 1.00000
  Ge1 Ge 0.25000 0.12350 0.50000 1.00000
  Ge2 Ge 0.75000 0.87650 0.50000 1.00000
  Te1 Te 0.25000 0.62181 0.50000 1.00000
  Te2 Te 0.75000 0.37819 0.50000 1.00000
  Te3 Te 0.25000 0.37860 0.00000 1.00000
  Te4 Te 0.25000 0.87594 0.00000 1.00000
  Te5 Te 0.75000 0.62140 0.00000 1.00000
  Te6 Te 0.75000 0.12406 0.00000 1.00000
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