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PmTl2GeSe4

Alexandria ALEX

Alex-ID: agm004853545 · Space group: Imma (#74)

Basic Information

Formula
PmTl2GeSe4
Alex-ID
agm004853545
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
453.17
ų
Cell a
8.6329
Å
Cell b
8.6329
Å
Cell c
8.5363
Å
α angle
119.63
°
β angle
119.63
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTl2GeSe4
Pm
2.00 · 12.5%
Tl
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.7583
eV/atom
Corrected total energy
-68.2586
eV
Raw total energy
-68.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TlGeSe2 PmTlSe2

Computed at

2023-01-22 00:22:12.242509

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: agm004853545).

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 agm004853545
data_agm004853545
_cell_length_a     8.63293
_cell_length_b     8.63293
_cell_length_c     8.53631
_cell_angle_alpha  119.63149
_cell_angle_beta   119.63148
_cell_angle_gamma  90.42703
_cell_volume       453.17073
_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 0.50000 0.00000 1.00000
  Pm2 Pm 1.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 1.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Ge1 Ge 0.49999 0.50000 0.50000 1.00000
  Ge2 Ge 0.99999 1.00000 0.99999 1.00000
  Se1 Se 0.21343 0.74715 0.98029 1.00000
  Se2 Se 0.75285 0.28657 0.51971 1.00000
  Se3 Se 0.24715 0.71343 0.48029 1.00000
  Se4 Se 0.78657 0.25285 0.01971 1.00000
  Se5 Se 0.75966 0.74034 0.97132 1.00000
  Se6 Se 0.75966 0.74034 0.52868 1.00000
  Se7 Se 0.24034 0.25967 0.47132 1.00000
  Se8 Se 0.24034 0.25966 0.02868 1.00000
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