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Pr5(ThTe6)2

Alexandria ALEX

Alex-ID: agm003370296 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(ThTe6)2
Alex-ID
agm003370296
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
738.34
ų
Cell a
8.5243
Å
Cell b
9.7969
Å
Cell c
10.3136
Å
α angle
105.99
°
β angle
90.00
°
γ angle
115.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(ThTe6)2
Pr
5.00 · 26.3%
Th
2.00 · 10.5%
Te
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-1.2206
eV/atom
Corrected total energy
-99.6551
eV
Raw total energy
-99.6551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

ThTe2 Pr2Te3 Pr8Te15

Computed at

2022-02-08 11:29:22.332793

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: agm003370296).

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 agm003370296
data_agm003370296
_cell_length_a     8.52427
_cell_length_b     9.79694
_cell_length_c     10.31357
_cell_angle_alpha  105.99042
_cell_angle_beta   90.00000
_cell_angle_gamma  115.78832
_cell_volume       738.33699
_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 0.29069 0.58138 0.63152 1.00000
  Pr2 Pr 0.31610 0.63219 0.17375 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.68390 0.36781 0.82625 1.00000
  Pr5 Pr 0.70931 0.41862 0.36848 1.00000
  Th1 Th 0.74581 0.00000 0.00000 1.00000
  Th2 Th 0.25419 1.00000 1.00000 1.00000
  Te1 Te 0.97278 0.94556 0.19022 1.00000
  Te2 Te 0.08897 0.63355 0.89697 1.00000
  Te3 Te 0.54458 0.63355 0.89697 1.00000
  Te4 Te 0.11064 0.70989 0.43946 1.00000
  Te5 Te 0.59925 0.70989 0.43946 1.00000
  Te6 Te 0.49427 0.98854 0.76988 1.00000
  Te7 Te 0.50573 0.01146 0.23012 1.00000
  Te8 Te 0.88936 0.29011 0.56054 1.00000
  Te9 Te 0.40075 0.29011 0.56054 1.00000
  Te10 Te 0.91103 0.36645 0.10303 1.00000
  Te11 Te 0.45542 0.36645 0.10303 1.00000
  Te12 Te 0.02722 0.05444 0.80978 1.00000
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