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Pr3ErTl3Te8

Alexandria ALEX

Alex-ID: agm004699298 · Space group: R-3m (#166)

Basic Information

Formula
Pr3ErTl3Te8
Alex-ID
agm004699298
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
578.64
ų
Cell a
9.0468
Å
Cell b
9.0538
Å
Cell c
9.6885
Å
α angle
117.86
°
β angle
90.01
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErTl3Te8
Pr
3.00 · 20.0%
Er
1.00 · 6.7%
Tl
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.0566
eV/atom
Corrected total energy
-66.9962
eV
Raw total energy
-66.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pr2Te5 PrTlTe2 ErTlTe2 Pr8Te15

Computed at

2023-02-24 11:02:15.443276

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: agm004699298).

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 agm004699298
data_agm004699298
_cell_length_a     9.04676
_cell_length_b     9.05377
_cell_length_c     9.68849
_cell_angle_alpha  117.86448
_cell_angle_beta   90.01274
_cell_angle_gamma  119.98432
_cell_volume       578.63753
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25808 0.51622 0.27431 1.00000
  Te2 Te 0.74192 0.48378 0.72569 1.00000
  Te3 Te 0.76610 0.53222 0.28200 1.00000
  Te4 Te 0.23390 0.46778 0.71800 1.00000
  Te5 Te 0.76612 0.01588 0.28197 1.00000
  Te6 Te 0.23388 0.98412 0.71803 1.00000
  Te7 Te 0.24977 0.01591 0.28198 1.00000
  Te8 Te 0.75023 0.98409 0.71802 1.00000
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