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Ca2La2Tb5

Alexandria ALEX

Alex-ID: agm012201811 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2La2Tb5
Alex-ID
agm012201811
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.38
ų
Cell a
9.2713
Å
Cell b
9.2713
Å
Cell c
9.9555
Å
α angle
77.36
°
β angle
77.36
°
γ angle
22.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Tb5
Ca
2.00 · 22.2%
La
2.00 · 22.2%
Tb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-36.1430
eV
Raw total energy
-36.1430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4838
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_248_spg12

Decomposition

LaTb7 La3Tb5 Ca

Computed at

2024-06-24 11:42:55.300559

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: agm012201811).

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 agm012201811
data_agm012201811
_cell_length_a     9.27127
_cell_length_b     9.27127
_cell_length_c     9.95551
_cell_angle_alpha  77.35534
_cell_angle_beta   77.35534
_cell_angle_gamma  22.06583
_cell_volume       313.37986
_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 0.32794 0.32794 0.86885 1.00000
  Ca2 Ca 0.67206 0.67206 0.13115 1.00000
  La1 La 0.49109 0.49109 0.33903 1.00000
  La2 La 0.50891 0.50891 0.66097 1.00000
  Tb1 Tb 0.83128 0.83128 0.52902 1.00000
  Tb2 Tb 0.16872 0.16872 0.47098 1.00000
  Tb3 Tb 0.33863 0.33863 0.21425 1.00000
  Tb4 Tb 0.66137 0.66137 0.78575 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
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