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Pr4Ge(TeCl)2

Alexandria ALEX

Alex-ID: agm004557445 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ge(TeCl)2
Alex-ID
agm004557445
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.26
ų
Cell a
4.3546
Å
Cell b
9.2645
Å
Cell c
8.7036
Å
α angle
122.25
°
β angle
90.00
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ge(TeCl)2
Pr
4.00 · 44.4%
Ge
1.00 · 11.1%
Te
2.00 · 22.2%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-1.5803
eV/atom
Corrected total energy
-46.7667
eV
Raw total energy
-46.7667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0535
eV
DOS at Fermi level
2.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Pr6GeTe5 Pr3GeCl3 PrCl3 Pr3GeTe2

Computed at

2022-06-19 11:57:30.626622

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: agm004557445).

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 agm004557445
data_agm004557445
_cell_length_a     4.35464
_cell_length_b     9.26452
_cell_length_c     8.70357
_cell_angle_alpha  122.25333
_cell_angle_beta   90.00000
_cell_angle_gamma  103.59261
_cell_volume       285.25583
_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 0.80035 0.60071 0.79349 1.00000
  Pr2 Pr 0.19965 0.39929 0.20651 1.00000
  Pr3 Pr 0.51578 0.03155 0.24382 1.00000
  Pr4 Pr 0.48422 0.96845 0.75618 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.84600 0.69201 0.46957 1.00000
  Te2 Te 0.15400 0.30799 0.53043 1.00000
  Cl1 Cl 0.33078 0.66156 0.06490 1.00000
  Cl2 Cl 0.66922 0.33844 0.93510 1.00000
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