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CaLa2Tb3

Alexandria ALEX

Alex-ID: agm036129018 · Space group: C2/m (#12)

Basic Information

Formula
CaLa2Tb3
Alex-ID
agm036129018
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.37
ų
Cell a
8.2377
Å
Cell b
8.2377
Å
Cell c
10.3057
Å
α angle
89.91
°
β angle
90.09
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Tb3
Ca
2.00 · 16.7%
La
4.00 · 33.3%
Tb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-50.6585
eV
Raw total energy
-50.6585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
20.8270
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

LaTb La3Tb5 Ca

Computed at

2025-04-13 13:45:42

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: agm036129018).

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 agm036129018
data_agm036129018
_cell_length_a     8.23771
_cell_length_b     8.23771
_cell_length_c     10.30567
_cell_angle_alpha  89.90595
_cell_angle_beta   90.09405
_cell_angle_gamma  143.05113
_cell_volume       420.37473
_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 0.41582 0.58418 0.87706 1.00000
  Ca2 Ca 0.58418 0.41582 0.12294 1.00000
  La1 La 0.91665 0.08335 0.61827 1.00000
  La2 La 0.08335 0.91665 0.38173 1.00000
  La3 La 0.59004 0.40996 0.62432 1.00000
  La4 La 0.40996 0.59004 0.37568 1.00000
  Tb1 Tb 0.09114 0.90886 0.87139 1.00000
  Tb2 Tb 0.90886 0.09114 0.12861 1.00000
  Tb3 Tb 0.74750 0.25250 0.87662 1.00000
  Tb4 Tb 0.25250 0.74750 0.12338 1.00000
  Tb5 Tb 0.75173 0.24827 0.37359 1.00000
  Tb6 Tb 0.24827 0.75173 0.62641 1.00000
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