Navigation

HEAS Data Platform · Materials Science Database

LaTb2ErCd4

Alexandria ALEX

Alex-ID: agm034290060 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaTb2ErCd4
Alex-ID
agm034290060
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.42
ų
Cell a
9.3053
Å
Cell b
9.3053
Å
Cell c
9.3053
Å
α angle
33.48
°
β angle
33.48
°
γ angle
33.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2ErCd4
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Er
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-24.8366
eV
Raw total energy
-24.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.7722
Total magnetisation
0.7754
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb2ErCd3 LaCd

Computed at

2025-06-30 21:11:15

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: agm034290060).

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 agm034290060
data_agm034290060
_cell_length_a     9.30532
_cell_length_b     9.30532
_cell_length_c     9.30532
_cell_angle_alpha  33.48356
_cell_angle_beta   33.48356
_cell_angle_gamma  33.48356
_cell_volume       218.41683
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.24849 0.24849 0.24849 1.00000
  Tb2 Tb 0.75151 0.75151 0.75151 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62159 0.62159 0.62159 1.00000
  Cd2 Cd 0.12733 0.12733 0.12733 1.00000
  Cd3 Cd 0.87267 0.87267 0.87267 1.00000
  Cd4 Cd 0.37841 0.37841 0.37841 1.00000
Get direct link