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Pr(PaTe2)4

Alexandria ALEX

Alex-ID: agm097687935 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr(PaTe2)4
Alex-ID
agm097687935
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
489.90
ų
Cell a
8.5230
Å
Cell b
8.5230
Å
Cell c
7.7873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(PaTe2)4
Pr
1.00 · 7.7%
Pa
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.8547
eV/atom
Corrected total energy
-79.0230
eV
Raw total energy
-79.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
21.9560
Total magnetisation
5.9228
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Pr2Te3 Pa7Te PaTe2

Computed at

2025-06-19 17:41:07

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: agm097687935).

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 agm097687935
data_agm097687935
_cell_length_a     8.52300
_cell_length_b     8.52300
_cell_length_c     7.78735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       489.89781
_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 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.16942 0.33883 0.75349 1.00000
  Te2 Te 0.16942 0.83058 0.75349 1.00000
  Te3 Te 0.66667 0.33333 0.76445 1.00000
  Te4 Te 0.66117 0.83058 0.75349 1.00000
  Te5 Te 0.33883 0.16942 0.24651 1.00000
  Te6 Te 0.33333 0.66667 0.23555 1.00000
  Te7 Te 0.83058 0.16942 0.24651 1.00000
  Te8 Te 0.83058 0.66117 0.24651 1.00000
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