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PmTlSe2

Alexandria ALEX

Alex-ID: agm078023367 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmTlSe2
Alex-ID
agm078023367
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
248.07
ų
Cell a
4.2834
Å
Cell b
4.2834
Å
Cell c
15.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTlSe2
Pm
2.00 · 25.0%
Tl
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.3764
eV/atom
Corrected total energy
-39.2074
eV
Raw total energy
-39.2074
eV

Electronic Structure

Indirect band gap
1.3106
eV
Direct band gap
2.0845
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_64_spg194

Decomposition

PmTlSe2

Computed at

2025-01-10 03:39:56

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: agm078023367).

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 agm078023367
data_agm078023367
_cell_length_a     4.28338
_cell_length_b     4.28338
_cell_length_c     15.61217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.06607
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.75000 1.00000
  Tl2 Tl 0.66667 0.33333 0.25000 1.00000
  Se1 Se 0.33333 0.66667 0.10453 1.00000
  Se2 Se 0.66667 0.33333 0.89547 1.00000
  Se3 Se 0.66667 0.33333 0.60453 1.00000
  Se4 Se 0.33333 0.66667 0.39547 1.00000
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