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LaTb3Cd

Alexandria ALEX

Alex-ID: agm003707643 · Space group: Imma (#74)

Basic Information

Formula
LaTb3Cd
Alex-ID
agm003707643
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
345.90
ų
Cell a
7.9245
Å
Cell b
7.9245
Å
Cell c
7.9245
Å
α angle
89.22
°
β angle
115.90
°
γ angle
125.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3Cd
La
2.00 · 20.0%
Tb
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3270
eV/atom
Formation energy
0.1945
eV/atom
Corrected total energy
-37.5514
eV
Raw total energy
-37.5514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
17.1721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4830_spg74

Decomposition

Tb2Cd La3Tb5 LaCd

Computed at

2022-04-15 14:22:36.800236

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: agm003707643).

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 agm003707643
data_agm003707643
_cell_length_a     7.92454
_cell_length_b     7.92454
_cell_length_c     7.92454
_cell_angle_alpha  89.21733
_cell_angle_beta   115.89870
_cell_angle_gamma  125.23129
_cell_volume       345.90354
_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 0.58795 0.78247 0.30547 1.00000
  La2 La 0.47700 0.28247 0.69453 1.00000
  Tb1 Tb 0.03321 0.26191 0.73183 1.00000
  Tb2 Tb 0.03321 0.80138 0.27130 1.00000
  Tb3 Tb 0.53008 0.76191 0.72870 1.00000
  Tb4 Tb 0.07753 0.28092 0.29661 1.00000
  Tb5 Tb 0.53008 0.30138 0.26817 1.00000
  Tb6 Tb 0.98431 0.78092 0.70339 1.00000
  Cd1 Cd 0.53074 0.03160 0.99913 1.00000
  Cd2 Cd 0.03247 0.53160 0.00087 1.00000
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