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Pr5Te5Se2

Alexandria ALEX

Alex-ID: agm005646980 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Te5Se2
Alex-ID
agm005646980
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.19
ų
Cell a
4.3705
Å
Cell b
7.6668
Å
Cell c
13.1566
Å
α angle
105.32
°
β angle
90.00
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Te5Se2
Pr
5.00 · 41.7%
Te
5.00 · 41.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-1.5723
eV/atom
Corrected total energy
-65.4765
eV
Raw total energy
-65.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr2Te3 Pr5Se6

Computed at

2023-06-19 06:47:39.120741

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: agm005646980).

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 agm005646980
data_agm005646980
_cell_length_a     4.37049
_cell_length_b     7.66682
_cell_length_c     13.15660
_cell_angle_alpha  105.32088
_cell_angle_beta   90.00000
_cell_angle_gamma  106.56043
_cell_volume       406.19005
_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 0.10907 0.21815 0.40914 1.00000
  Pr2 Pr 0.68489 0.36978 0.80408 1.00000
  Pr3 Pr 0.31511 0.63022 0.19592 1.00000
  Pr4 Pr 0.89093 0.78185 0.59086 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66455 0.32910 0.05183 1.00000
  Te3 Te 0.74626 0.49253 0.35094 1.00000
  Te4 Te 0.25374 0.50747 0.64906 1.00000
  Te5 Te 0.33545 0.67090 0.94817 1.00000
  Se1 Se 0.04023 0.08046 0.79070 1.00000
  Se2 Se 0.95977 0.91954 0.20930 1.00000
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