Navigation

HEAS Data Platform · Materials Science Database

LaTb3Cd4

Alexandria ALEX

Alex-ID: agm054850737 · Space group: Pmmm (#47)

Basic Information

Formula
LaTb3Cd4
Alex-ID
agm054850737
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
219.94
ų
Cell a
3.8126
Å
Cell b
5.3656
Å
Cell c
10.7512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3Cd4
La
1.00 · 12.5%
Tb
3.00 · 37.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3061
eV/atom
Corrected total energy
-24.9675
eV
Raw total energy
-24.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.4164
Total magnetisation
0.8903
μB

Additional Information

Prototype ID

AB3C4_1839_spg123

Decomposition

TbCd LaCd

Computed at

2025-02-27 03:14:19

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: agm054850737).

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 agm054850737
data_agm054850737
_cell_length_a     3.81258
_cell_length_b     5.36562
_cell_length_c     10.75122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.93611
_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 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.75158 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.24842 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.23912 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.76088 1.00000
Get direct link