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Tb2Ce(ErCd)2

Alexandria ALEX

Alex-ID: agm024303666 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Ce(ErCd)2
Alex-ID
agm024303666
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.21
ų
Cell a
8.5084
Å
Cell b
8.5084
Å
Cell c
8.5084
Å
α angle
37.14
°
β angle
37.14
°
γ angle
37.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce(ErCd)2
Tb
2.00 · 28.6%
Ce
1.00 · 14.3%
Er
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-26.8809
eV
Raw total energy
-26.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6157
Total magnetisation
0.7213
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

TbErCd Ce

Computed at

2025-06-08 07:30:28

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: agm024303666).

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 agm024303666
data_agm024303666
_cell_length_a     8.50843
_cell_length_b     8.50843
_cell_length_c     8.50843
_cell_angle_alpha  37.13725
_cell_angle_beta   37.13725
_cell_angle_gamma  37.13725
_cell_volume       201.21062
_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 0.84269 0.84269 0.84269 1.00000
  Tb2 Tb 0.15731 0.15731 0.15731 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.42701 0.42701 0.42701 1.00000
  Er2 Er 0.57299 0.57299 0.57299 1.00000
  Cd1 Cd 0.28853 0.28853 0.28853 1.00000
  Cd2 Cd 0.71147 0.71147 0.71147 1.00000
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