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Tb4Er3TmSe8

Alexandria ALEX

Alex-ID: agm004725643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Er3TmSe8
Alex-ID
agm004725643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
379.78
ų
Cell a
8.1056
Å
Cell b
8.1516
Å
Cell c
8.1068
Å
α angle
119.83
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er3TmSe8
Tb
4.00 · 25.0%
Er
3.00 · 18.8%
Tm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.7220
eV/atom
Corrected total energy
-92.1666
eV
Raw total energy
-92.1666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3Er2Se5 Tb2Er3Se5 TbTmSe2

Computed at

2023-02-12 04:30:45.172443

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: agm004725643).

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 agm004725643
data_agm004725643
_cell_length_a     8.10561
_cell_length_b     8.15161
_cell_length_c     8.10679
_cell_angle_alpha  119.82660
_cell_angle_beta   119.99520
_cell_angle_gamma  90.00000
_cell_volume       379.77633
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  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
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24712 0.74310 0.99591 1.00000
  Se2 Se 0.24736 0.74331 0.49473 1.00000
  Se3 Se 0.25206 0.25612 0.50412 1.00000
  Se4 Se 0.74879 0.74310 0.99591 1.00000
  Se5 Se 0.25121 0.25690 0.00409 1.00000
  Se6 Se 0.74794 0.74388 0.49588 1.00000
  Se7 Se 0.75264 0.25669 0.50527 1.00000
  Se8 Se 0.75288 0.25690 0.00409 1.00000
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