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Tb8CeEr3

Alexandria ALEX

Alex-ID: agm005961876 · Space group: I-42m (#121)

Basic Information

Formula
Tb8CeEr3
Alex-ID
agm005961876
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
419.45
ų
Cell a
8.3152
Å
Cell b
8.3152
Å
Cell c
8.3152
Å
α angle
94.00
°
β angle
117.72
°
γ angle
117.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8CeEr3
Tb
8.00 · 66.7%
Ce
1.00 · 8.3%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.6242
eV/atom
Formation energy
0.6209
eV/atom
Corrected total energy
-49.2302
eV
Raw total energy
-49.2302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

Tb5Er4 Tb5Er Ce

Computed at

2023-09-07 23:22:04.487658

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: agm005961876).

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 agm005961876
data_agm005961876
_cell_length_a     8.31521
_cell_length_b     8.31521
_cell_length_c     8.31521
_cell_angle_alpha  93.99758
_cell_angle_beta   117.71947
_cell_angle_gamma  117.71945
_cell_volume       419.45042
_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 0.46773 0.20620 0.20620 1.00000
  Tb2 Tb 0.53227 0.73847 0.73847 1.00000
  Tb3 Tb 1.00000 0.79380 0.26153 1.00000
  Tb4 Tb 1.00000 0.26153 0.79380 1.00000
  Tb5 Tb 0.24915 0.36211 0.36211 1.00000
  Tb6 Tb 0.75085 0.11296 0.11296 1.00000
  Tb7 Tb 1.00000 0.63789 0.88704 1.00000
  Tb8 Tb 0.00000 0.88704 0.63789 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
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