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PrTl2SbTe4

Alexandria ALEX

Alex-ID: agm004833862 · Space group: P2/m (#10)

Basic Information

Formula
PrTl2SbTe4
Alex-ID
agm004833862
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
290.92
ų
Cell a
4.5475
Å
Cell b
7.9379
Å
Cell c
8.4776
Å
α angle
108.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl2SbTe4
Pr
1.00 · 12.5%
Tl
2.00 · 25.0%
Sb
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.6367
eV/atom
Corrected total energy
-31.2990
eV
Raw total energy
-31.2990
eV

Electronic Structure

Indirect band gap
0.1760
eV
Direct band gap
1.0154
eV
DOS at Fermi level
0.0685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TlSbTe2 PrTlTe2

Computed at

2022-07-19 18:02:35.302987

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: agm004833862).

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 agm004833862
data_agm004833862
_cell_length_a     4.54753
_cell_length_b     7.93787
_cell_length_c     8.47755
_cell_angle_alpha  108.07175
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.92405
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23103 0.21556 1.00000
  Te2 Te 0.50000 0.76897 0.78444 1.00000
  Te3 Te 0.00000 0.25169 0.78068 1.00000
  Te4 Te 0.00000 0.74831 0.21932 1.00000
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