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CaLa3Tb8

Alexandria ALEX

Alex-ID: agm006012876 · Space group: I-42m (#121)

Basic Information

Formula
CaLa3Tb8
Alex-ID
agm006012876
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
459.16
ų
Cell a
8.5811
Å
Cell b
8.5811
Å
Cell c
8.5811
Å
α angle
93.43
°
β angle
118.04
°
γ angle
118.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Tb8
Ca
1.00 · 8.3%
La
3.00 · 25.0%
Tb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6244
eV/atom
Formation energy
0.6212
eV/atom
Corrected total energy
-46.3885
eV
Raw total energy
-46.3885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2468
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

LaTb7 La3Tb5 Ca

Computed at

2023-09-07 20:26:37.273351

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: agm006012876).

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 agm006012876
data_agm006012876
_cell_length_a     8.58107
_cell_length_b     8.58107
_cell_length_c     8.58108
_cell_angle_alpha  93.43497
_cell_angle_beta   118.03705
_cell_angle_gamma  118.03698
_cell_volume       459.16094
_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
  Ca1 Ca 0.00000 1.00000 0.00000 1.00000
  La1 La 0.50000 0.75000 0.25000 1.00000
  La2 La 0.50000 0.25000 0.75000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.53628 0.30769 0.30769 1.00000
  Tb2 Tb 0.46372 0.77141 0.77141 1.00000
  Tb3 Tb 0.00000 0.69231 0.22859 1.00000
  Tb4 Tb 0.00000 0.22859 0.69231 1.00000
  Tb5 Tb 0.26513 0.40450 0.40451 1.00000
  Tb6 Tb 0.73487 0.13938 0.13938 1.00000
  Tb7 Tb 1.00000 0.59549 0.86062 1.00000
  Tb8 Tb 1.00000 0.86062 0.59550 1.00000
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