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Pr3Te2P

Alexandria ALEX

Alex-ID: agm003418441 · Space group: C2/c (#15)

Basic Information

Formula
Pr3Te2P
Alex-ID
agm003418441
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
368.45
ų
Cell a
7.5628
Å
Cell b
7.6812
Å
Cell c
7.6812
Å
α angle
118.79
°
β angle
99.82
°
γ angle
99.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Te2P
Pr
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.5021
eV/atom
Corrected total energy
-70.1155
eV
Raw total energy
-70.1155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Pr6Te5P Pr2TeP

Computed at

2022-02-13 23:20:52.983251

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: agm003418441).

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 agm003418441
data_agm003418441
_cell_length_a     7.56284
_cell_length_b     7.68119
_cell_length_c     7.68119
_cell_angle_alpha  118.79154
_cell_angle_beta   99.82173
_cell_angle_gamma  99.82173
_cell_volume       368.44579
_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 0.00376 0.21708 0.36150 1.00000
  Pr2 Pr 0.50376 0.36150 0.21708 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.99624 0.78292 0.63850 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.49624 0.63850 0.78292 1.00000
  Te1 Te 0.25000 0.91980 0.08020 1.00000
  Te2 Te 0.25000 0.24008 0.75992 1.00000
  Te3 Te 0.75000 0.08020 0.91980 1.00000
  Te4 Te 0.75000 0.75992 0.24008 1.00000
  P1 P 0.25000 0.58857 0.41143 1.00000
  P2 P 0.75000 0.41143 0.58857 1.00000
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