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Pr2Te2S

Alexandria ALEX

Alex-ID: agm005962881 · Space group: Ibam (#72)

Basic Information

Formula
Pr2Te2S
Alex-ID
agm005962881
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
329.17
ų
Cell a
6.5715
Å
Cell b
8.1855
Å
Cell c
8.0618
Å
α angle
120.51
°
β angle
114.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Te2S
Pr
4.00 · 40.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-1.7473
eV/atom
Corrected total energy
-57.4300
eV
Raw total energy
-56.1031
eV

Electronic Structure

Indirect band gap
0.0889
eV
Direct band gap
0.5328
eV
DOS at Fermi level
0.2979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2254_spg15

Decomposition

Pr2Te3 Pr2TeS2

Computed at

2023-08-04 11:12:40.668377

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: agm005962881).

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 agm005962881
data_agm005962881
_cell_length_a     6.57150
_cell_length_b     8.18554
_cell_length_c     8.06183
_cell_angle_alpha  120.50891
_cell_angle_beta   114.05219
_cell_angle_gamma  90.00000
_cell_volume       329.16661
_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 0.39483 0.62705 0.78965 1.00000
  Pr2 Pr 0.60517 0.37295 0.21035 1.00000
  Pr3 Pr 0.10517 0.83739 0.21035 1.00000
  Pr4 Pr 0.89483 0.16261 0.78965 1.00000
  Te1 Te 0.85655 0.72466 0.71309 1.00000
  Te2 Te 0.14345 0.27534 0.28691 1.00000
  Te3 Te 0.64345 0.01157 0.28691 1.00000
  Te4 Te 0.35655 0.98843 0.71309 1.00000
  S1 S 0.75000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.50000 0.00000 1.00000
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