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Pr2Th3Te8

Alexandria ALEX

Alex-ID: agm005641786 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Th3Te8
Alex-ID
agm005641786
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
454.88
ų
Cell a
5.4566
Å
Cell b
10.8051
Å
Cell c
9.4198
Å
α angle
125.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th3Te8
Pr
2.00 · 15.4%
Th
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-1.2172
eV/atom
Corrected total energy
-72.7918
eV
Raw total energy
-72.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.7106
Total magnetisation
1.4333
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pr5Te6 Pr2Te3 Th7Te12

Computed at

2023-06-16 14:35:52.020903

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: agm005641786).

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 agm005641786
data_agm005641786
_cell_length_a     5.45659
_cell_length_b     10.80509
_cell_length_c     9.41980
_cell_angle_alpha  125.01094
_cell_angle_beta   89.99979
_cell_angle_gamma  90.00001
_cell_volume       454.88056
_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 0.50000 0.26450 0.52903 1.00000
  Pr2 Pr 0.50000 0.73550 0.47097 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.26189 0.99994 1.00000
  Th3 Th 0.00000 0.73811 0.00006 1.00000
  Te1 Te 0.00000 0.62550 0.25098 1.00000
  Te2 Te 1.00000 0.37450 0.74902 1.00000
  Te3 Te 1.00000 0.11668 0.23328 1.00000
  Te4 Te 0.00000 0.88332 0.76672 1.00000
  Te5 Te 0.50000 0.63720 0.75560 1.00000
  Te6 Te 0.50000 0.11833 0.75553 1.00000
  Te7 Te 0.50000 0.88167 0.24447 1.00000
  Te8 Te 0.50000 0.36280 0.24440 1.00000
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