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Pr3TeP2

Alexandria ALEX

Alex-ID: agm005754611 · Space group: Imma (#74)

Basic Information

Formula
Pr3TeP2
Alex-ID
agm005754611
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
391.51
ų
Cell a
8.7260
Å
Cell b
8.2715
Å
Cell c
8.2716
Å
α angle
54.57
°
β angle
58.17
°
γ angle
58.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TeP2
Pr
6.00 · 50.0%
Te
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4706
eV/atom
Formation energy
-1.1006
eV/atom
Corrected total energy
-69.8337
eV
Raw total energy
-69.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
4.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

Pr3TeP2

Computed at

2023-08-24 07:49:07.101725

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: agm005754611).

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 agm005754611
data_agm005754611
_cell_length_a     8.72598
_cell_length_b     8.27146
_cell_length_c     8.27160
_cell_angle_alpha  54.56735
_cell_angle_beta   58.16558
_cell_angle_gamma  58.16500
_cell_volume       391.50937
_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 0.73210 0.26790 1.00000
  Pr2 Pr 1.00000 0.26790 0.73210 1.00000
  Pr3 Pr 0.50000 0.76790 0.23210 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  Pr6 Pr 0.50000 0.23210 0.76790 1.00000
  Te1 Te 0.17711 0.25000 0.25000 1.00000
  Te2 Te 0.82289 0.75000 0.75000 1.00000
  P1 P 0.27319 0.93868 0.93868 1.00000
  P2 P 0.34946 0.43868 0.43868 1.00000
  P3 P 0.65054 0.56132 0.56132 1.00000
  P4 P 0.72681 0.06132 0.06132 1.00000
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