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Tb2Ce3ErSe6

Alexandria ALEX

Alex-ID: agm030227375 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce3ErSe6
Alex-ID
agm030227375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.28
ų
Cell a
9.2996
Å
Cell b
9.2996
Å
Cell c
8.3285
Å
α angle
76.01
°
β angle
103.99
°
γ angle
154.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3ErSe6
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.7937
eV/atom
Corrected total energy
-74.0973
eV
Raw total energy
-74.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2511
Total magnetisation
-3.0933
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb4CeSe5 Tb3Ce2Se5 Ce2ErSe3

Computed at

2024-12-30 00:59:28

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: agm030227375).

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 agm030227375
data_agm030227375
_cell_length_a     9.29957
_cell_length_b     9.29957
_cell_length_c     8.32851
_cell_angle_alpha  76.00793
_cell_angle_beta   103.99207
_cell_angle_gamma  154.41968
_cell_volume       301.28298
_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 0.16682 0.83318 0.83391 1.00000
  Tb2 Tb 0.83318 0.16682 0.16609 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16752 0.83248 0.33366 1.00000
  Ce3 Ce 0.83248 0.16752 0.66634 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66269 0.33731 0.58817 1.00000
  Se2 Se 0.33116 0.66884 0.92215 1.00000
  Se3 Se 0.33731 0.66269 0.41183 1.00000
  Se4 Se 0.99814 0.00186 0.25965 1.00000
  Se5 Se 0.00186 0.99814 0.74035 1.00000
  Se6 Se 0.66884 0.33116 0.07785 1.00000
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