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Pr2TlInTe4

Alexandria ALEX

Alex-ID: agm042017629 · Space group: P2/m (#10)

Basic Information

Formula
Pr2TlInTe4
Alex-ID
agm042017629
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
295.79
ų
Cell a
7.9270
Å
Cell b
4.5788
Å
Cell c
8.5662
Å
α angle
90.00
°
β angle
107.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2TlInTe4
Pr
2.00 · 25.0%
Tl
1.00 · 12.5%
In
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.0307
eV/atom
Corrected total energy
-35.5161
eV
Raw total energy
-35.5161
eV

Electronic Structure

Indirect band gap
0.2885
eV
Direct band gap
0.3974
eV
DOS at Fermi level
0.0277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_907_spg6

Decomposition

PrInTe2 PrTlTe2

Computed at

2025-07-01 21:27:13

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: agm042017629).

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 agm042017629
data_agm042017629
_cell_length_a     7.92700
_cell_length_b     4.57884
_cell_length_c     8.56625
_cell_angle_alpha  90.00000
_cell_angle_beta   107.94919
_cell_angle_gamma  90.00000
_cell_volume       295.79173
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74337 0.50000 0.72584 1.00000
  Te2 Te 0.25663 0.50000 0.27416 1.00000
  Te3 Te 0.76022 0.00000 0.27544 1.00000
  Te4 Te 0.23978 0.00000 0.72456 1.00000
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