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PuTl2GaSe4

Alexandria ALEX

Alex-ID: agm004869596 · Space group: Imma (#74)

Basic Information

Formula
PuTl2GaSe4
Alex-ID
agm004869596
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
446.55
ų
Cell a
8.5935
Å
Cell b
8.5941
Å
Cell c
8.6746
Å
α angle
120.32
°
β angle
120.31
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2GaSe4
Pu
2.00 · 12.5%
Tl
4.00 · 25.0%
Ga
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-83.0356
eV
Raw total energy
-83.0356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
22.3943
Total magnetisation
9.4262
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TlGaSe2 PuTlSe2

Computed at

2023-01-22 02:57:42.275551

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: agm004869596).

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 agm004869596
data_agm004869596
_cell_length_a     8.59354
_cell_length_b     8.59411
_cell_length_c     8.67463
_cell_angle_alpha  120.31542
_cell_angle_beta   120.30956
_cell_angle_gamma  90.51656
_cell_volume       446.55484
_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
  Pu1 Pu 0.00000 0.49999 0.99999 1.00000
  Pu2 Pu 0.00001 0.50001 0.50001 1.00000
  Tl1 Tl 0.50001 0.99999 0.00001 1.00000
  Tl2 Tl 0.50000 1.00000 0.49999 1.00000
  Tl3 Tl 0.99998 0.99999 0.49998 1.00000
  Tl4 Tl 0.50001 0.50002 0.00002 1.00000
  Ga1 Ga 0.49997 0.50002 0.50001 1.00000
  Ga2 Ga 1.00000 0.00005 0.00000 1.00000
  Se1 Se 0.20218 0.74280 0.97251 1.00000
  Se2 Se 0.75720 0.29782 0.52752 1.00000
  Se3 Se 0.24283 0.70217 0.47248 1.00000
  Se4 Se 0.79782 0.25717 0.02748 1.00000
  Se5 Se 0.76327 0.73669 0.95972 1.00000
  Se6 Se 0.76327 0.73674 0.54028 1.00000
  Se7 Se 0.23674 0.26327 0.45975 1.00000
  Se8 Se 0.23671 0.26327 0.04025 1.00000
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