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Pr6TePt2Se3

Alexandria ALEX

Alex-ID: agm004597895 · Space group: C2/m (#12)

Basic Information

Formula
Pr6TePt2Se3
Alex-ID
agm004597895
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.73
ų
Cell a
4.2336
Å
Cell b
8.8470
Å
Cell c
9.7598
Å
α angle
104.61
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6TePt2Se3
Pr
6.00 · 50.0%
Te
1.00 · 8.3%
Pt
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.4836
eV/atom
Corrected total energy
-72.2964
eV
Raw total energy
-72.2964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Pr6PtSe5 Pr2TeSe PrPt

Computed at

2022-06-29 06:58:31.836896

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: agm004597895).

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 agm004597895
data_agm004597895
_cell_length_a     4.23362
_cell_length_b     8.84700
_cell_length_c     9.75983
_cell_angle_alpha  104.61420
_cell_angle_beta   102.52643
_cell_angle_gamma  90.00000
_cell_volume       344.72603
_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 0.32642 0.89693 0.65285 1.00000
  Pr2 Pr 0.67114 0.57345 0.34228 1.00000
  Pr3 Pr 0.67358 0.10307 0.34715 1.00000
  Pr4 Pr 0.00450 0.26731 0.00899 1.00000
  Pr5 Pr 0.99550 0.73269 0.99101 1.00000
  Pr6 Pr 0.32886 0.42655 0.65772 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83302 0.66581 0.66604 1.00000
  Pt2 Pt 0.16698 0.33419 0.33396 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83902 0.16396 0.67804 1.00000
  Se3 Se 0.16098 0.83604 0.32196 1.00000
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