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Er3Pu(TlSe2)4

Alexandria ALEX

Alex-ID: agm004723391 · Space group: R-3m (#166)

Basic Information

Formula
Er3Pu(TlSe2)4
Alex-ID
agm004723391
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
469.01
ų
Cell a
8.3565
Å
Cell b
9.1344
Å
Cell c
8.3563
Å
α angle
117.23
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Pu(TlSe2)4
Er
3.00 · 18.8%
Pu
1.00 · 6.3%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.2986
eV/atom
Corrected total energy
-86.1874
eV
Raw total energy
-86.1874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2878
Total magnetisation
4.9995
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

ErTlSe2 PuTlSe2

Computed at

2023-02-05 07:35:39.270603

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: agm004723391).

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 agm004723391
data_agm004723391
_cell_length_a     8.35650
_cell_length_b     9.13444
_cell_length_c     8.35634
_cell_angle_alpha  117.22728
_cell_angle_beta   120.00064
_cell_angle_gamma  90.00000
_cell_volume       469.01451
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.23710 0.70335 0.96647 1.00000
  Se2 Se 0.23705 0.70333 0.47410 1.00000
  Se3 Se 0.26585 0.29783 0.53170 1.00000
  Se4 Se 0.72936 0.70335 0.96647 1.00000
  Se5 Se 0.27064 0.29665 0.03353 1.00000
  Se6 Se 0.73415 0.70217 0.46830 1.00000
  Se7 Se 0.76295 0.29667 0.52590 1.00000
  Se8 Se 0.76290 0.29665 0.03353 1.00000
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