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PrTl(GeI4)2

Alexandria ALEX

Alex-ID: agm004898569 · Space group: P-1 (#2)

Basic Information

Formula
PrTl(GeI4)2
Alex-ID
agm004898569
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
537.04
ų
Cell a
7.7438
Å
Cell b
7.2815
Å
Cell c
9.5654
Å
α angle
86.88
°
β angle
86.34
°
γ angle
87.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(GeI4)2
Pr
1.00 · 8.3%
Tl
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-36.9786
eV
Raw total energy
-36.9786
eV

Electronic Structure

Indirect band gap
1.8546
eV
Direct band gap
1.9957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

PrTl2I5 PrI3 GeI2

Computed at

2023-01-01 22:26:06.122767

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: agm004898569).

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 agm004898569
data_agm004898569
_cell_length_a     7.74376
_cell_length_b     7.28153
_cell_length_c     9.56536
_cell_angle_alpha  86.87937
_cell_angle_beta   86.33894
_cell_angle_gamma  87.54220
_cell_volume       537.03734
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.47438 0.46611 0.74149 1.00000
  Ge2 Ge 0.52562 0.53389 0.25851 1.00000
  I1 I 0.17269 0.74405 0.23188 1.00000
  I2 I 0.66714 0.75113 0.01967 1.00000
  I3 I 0.83423 0.25942 0.22967 1.00000
  I4 I 0.82731 0.25595 0.76812 1.00000
  I5 I 0.33286 0.24887 0.98033 1.00000
  I6 I 0.16577 0.74058 0.77033 1.00000
  I7 I 0.63777 0.72577 0.47120 1.00000
  I8 I 0.36223 0.27423 0.52880 1.00000
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