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Pr4Te3I

Alexandria ALEX

Alex-ID: agm006038863 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Te3I
Alex-ID
agm006038863
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.42
ų
Cell a
4.5818
Å
Cell b
4.5818
Å
Cell c
14.9453
Å
α angle
81.18
°
β angle
81.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Te3I
Pr
4.00 · 50.0%
I
1.00 · 12.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-1.2699
eV/atom
Corrected total energy
-40.2698
eV
Raw total energy
-40.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Pr2TeI2 PrTe Pr

Computed at

2023-10-07 02:45:21.547425

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: agm006038863).

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 agm006038863
data_agm006038863
_cell_length_a     4.58183
_cell_length_b     4.58183
_cell_length_c     14.94525
_cell_angle_alpha  81.18254
_cell_angle_beta   81.18254
_cell_angle_gamma  60.00000
_cell_volume       267.42334
_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 0.61903 0.61903 0.14291 1.00000
  Pr2 Pr 0.87663 0.87663 0.37010 1.00000
  Pr3 Pr 0.38097 0.38097 0.85709 1.00000
  Pr4 Pr 0.12337 0.12337 0.62990 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75130 0.75130 0.74609 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.24870 0.24870 0.25391 1.00000
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