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Er3TmPu3Se8

Alexandria ALEX

Alex-ID: agm047498969 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er3TmPu3Se8
Alex-ID
agm047498969
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.71
ų
Cell a
8.1473
Å
Cell b
8.1473
Å
Cell c
8.1473
Å
α angle
60.27
°
β angle
60.27
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmPu3Se8
Er
3.00 · 20.0%
Tm
1.00 · 6.7%
Pu
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-1.7059
eV/atom
Corrected total energy
-114.6690
eV
Raw total energy
-114.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7995
Total magnetisation
17.4949
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Er3TmPu3Se8

Computed at

2025-02-26 03:10:35

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: agm047498969).

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 agm047498969
data_agm047498969
_cell_length_a     8.14729
_cell_length_b     8.14729
_cell_length_c     8.14729
_cell_angle_alpha  60.26651
_cell_angle_beta   60.26651
_cell_angle_gamma  60.26651
_cell_volume       384.71245
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24763 0.24763 0.24763 1.00000
  Se2 Se 0.75237 0.75237 0.75237 1.00000
  Se3 Se 0.75134 0.75134 0.24199 1.00000
  Se4 Se 0.24866 0.24866 0.75801 1.00000
  Se5 Se 0.24199 0.75134 0.75134 1.00000
  Se6 Se 0.75801 0.24866 0.24866 1.00000
  Se7 Se 0.75134 0.24199 0.75134 1.00000
  Se8 Se 0.24866 0.75801 0.24866 1.00000
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