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Pr8Ge3TeI4

Alexandria ALEX

Alex-ID: agm004711642 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Ge3TeI4
Alex-ID
agm004711642
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
527.72
ų
Cell a
8.8857
Å
Cell b
9.2677
Å
Cell c
8.8862
Å
α angle
118.66
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ge3TeI4
Pr
8.00 · 50.0%
Ge
3.00 · 18.8%
Te
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.0821
eV/atom
Corrected total energy
-78.7792
eV
Raw total energy
-78.7792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
7.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2GeI Pr3GeI3 Pr Pr3GeTe2

Computed at

2023-02-03 20:56:46.346821

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: agm004711642).

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 agm004711642
data_agm004711642
_cell_length_a     8.88566
_cell_length_b     9.26767
_cell_length_c     8.88624
_cell_angle_alpha  118.65719
_cell_angle_beta   119.99785
_cell_angle_gamma  90.00000
_cell_volume       527.71514
_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 0.24450 0.70280 0.95831 1.00000
  Pr2 Pr 0.24450 0.70280 0.48899 1.00000
  Pr3 Pr 0.26705 0.30116 0.53410 1.00000
  Pr4 Pr 0.71381 0.70280 0.95831 1.00000
  Pr5 Pr 0.28619 0.29720 0.04169 1.00000
  Pr6 Pr 0.73295 0.69884 0.46590 1.00000
  Pr7 Pr 0.75550 0.29720 0.51101 1.00000
  Pr8 Pr 0.75550 0.29720 0.04169 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 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 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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