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Pr6Ge2Te3I

Alexandria ALEX

Alex-ID: agm004595348 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ge2Te3I
Alex-ID
agm004595348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.79
ų
Cell a
4.4351
Å
Cell b
9.0881
Å
Cell c
10.0367
Å
α angle
102.45
°
β angle
102.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ge2Te3I
Pr
6.00 · 50.0%
Ge
2.00 · 16.7%
Te
3.00 · 25.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.2356
eV/atom
Corrected total energy
-63.7409
eV
Raw total energy
-63.7409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Pr2GeI Pr3GeI3 Pr Pr3GeTe2

Computed at

2022-06-27 11:09:43.519714

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: agm004595348).

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 agm004595348
data_agm004595348
_cell_length_a     4.43512
_cell_length_b     9.08808
_cell_length_c     10.03675
_cell_angle_alpha  102.44968
_cell_angle_beta   102.76449
_cell_angle_gamma  90.00000
_cell_volume       384.79075
_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 0.32373 0.88240 0.64746 1.00000
  Pr2 Pr 0.67249 0.57091 0.34498 1.00000
  Pr3 Pr 0.67627 0.11760 0.35254 1.00000
  Pr4 Pr 0.01591 0.27389 0.03183 1.00000
  Pr5 Pr 0.98409 0.72611 0.96817 1.00000
  Pr6 Pr 0.32751 0.42909 0.65502 1.00000
  Ge1 Ge 0.83068 0.66382 0.66136 1.00000
  Ge2 Ge 0.16932 0.33618 0.33864 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.84188 0.16266 0.68376 1.00000
  Te3 Te 0.15812 0.83734 0.31624 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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