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Pr6Ge2Te3P

Alexandria ALEX

Alex-ID: agm004595367 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ge2Te3P
Alex-ID
agm004595367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.77
ų
Cell a
4.3832
Å
Cell b
8.9414
Å
Cell c
9.9531
Å
α angle
104.49
°
β angle
102.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ge2Te3P
Pr
6.00 · 50.0%
Ge
2.00 · 16.7%
Te
3.00 · 25.0%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.3378
eV/atom
Corrected total energy
-68.8266
eV
Raw total energy
-68.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr6Ge2Te3P

Computed at

2022-06-28 20:14:05.071637

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: agm004595367).

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 agm004595367
data_agm004595367
_cell_length_a     4.38318
_cell_length_b     8.94135
_cell_length_c     9.95313
_cell_angle_alpha  104.49491
_cell_angle_beta   102.72026
_cell_angle_gamma  90.00000
_cell_volume       367.76597
_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 0.34077 0.90371 0.68153 1.00000
  Pr2 Pr 0.67193 0.56889 0.34386 1.00000
  Pr3 Pr 0.65923 0.09629 0.31847 1.00000
  Pr4 Pr 0.00588 0.23102 0.01176 1.00000
  Pr5 Pr 0.99412 0.76898 0.98824 1.00000
  Pr6 Pr 0.32807 0.43111 0.65614 1.00000
  Ge1 Ge 0.83425 0.66868 0.66850 1.00000
  Ge2 Ge 0.16575 0.33132 0.33150 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83328 0.16621 0.66655 1.00000
  Te3 Te 0.16672 0.83379 0.33345 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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