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LaTb2(ThZr)2

Alexandria ALEX

Alex-ID: agm011336717 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaTb2(ThZr)2
Alex-ID
agm011336717
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.06
ų
Cell a
8.3027
Å
Cell b
8.3027
Å
Cell c
8.6337
Å
α angle
60.40
°
β angle
60.40
°
γ angle
23.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(ThZr)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Th
2.00 · 28.6%
Zr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
0.0809
eV/atom
Corrected total energy
-45.5669
eV
Raw total energy
-45.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

La3Tb5 Tb2Th Zr LaTh4

Computed at

2024-06-02 05:52:55.548127

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: agm011336717).

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 agm011336717
data_agm011336717
_cell_length_a     8.30270
_cell_length_b     8.30270
_cell_length_c     8.63369
_cell_angle_alpha  60.40126
_cell_angle_beta   60.40126
_cell_angle_gamma  23.89065
_cell_volume       208.06304
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.29176 0.29176 0.29858 1.00000
  Tb2 Tb 0.70824 0.70824 0.70142 1.00000
  Th1 Th 0.35941 0.35941 0.83226 1.00000
  Th2 Th 0.64059 0.64059 0.16774 1.00000
  Zr1 Zr 0.93553 0.93553 0.42632 1.00000
  Zr2 Zr 0.06447 0.06447 0.57368 1.00000
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