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La12Tb2Ce5

Alexandria ALEX

Alex-ID: agm011972609 · Space group: P-1 (#2)

Basic Information

Formula
La12Tb2Ce5
Alex-ID
agm011972609
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
638.78
ų
Cell a
8.0884
Å
Cell b
8.1079
Å
Cell c
10.8596
Å
α angle
94.30
°
β angle
107.29
°
γ angle
107.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Tb2Ce5
La
12.00 · 63.2%
Tb
2.00 · 10.5%
Ce
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
0.0687
eV/atom
Corrected total energy
-96.7585
eV
Raw total energy
-96.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
45.5079
Total magnetisation
2.8257
μB

Additional Information

Prototype ID

A2B5C12_417_spg2

Decomposition

La7Tb La5Tb Ce

Computed at

2024-06-24 11:51:09.043978

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: agm011972609).

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 agm011972609
data_agm011972609
_cell_length_a     8.08838
_cell_length_b     8.10790
_cell_length_c     10.85964
_cell_angle_alpha  94.29542
_cell_angle_beta   107.28599
_cell_angle_gamma  107.29282
_cell_volume       638.77833
_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 0.29379 0.96788 0.86797 1.00000
  La2 La 0.86636 0.91604 0.60037 1.00000
  La3 La 0.91732 0.54872 0.75887 1.00000
  La4 La 0.40086 0.24812 0.18798 1.00000
  La5 La 0.44632 0.85940 0.34262 1.00000
  La6 La 0.76075 0.64782 0.28908 1.00000
  La7 La 0.23925 0.35218 0.71092 1.00000
  La8 La 0.59914 0.75188 0.81202 1.00000
  La9 La 0.55368 0.14060 0.65738 1.00000
  La10 La 0.13364 0.08396 0.39963 1.00000
  La11 La 0.08268 0.45128 0.24113 1.00000
  La12 La 0.70621 0.03212 0.13203 1.00000
  Tb1 Tb 0.02541 0.80879 0.07555 1.00000
  Tb2 Tb 0.97459 0.19121 0.92445 1.00000
  Ce1 Ce 0.65079 0.39721 0.97317 1.00000
  Ce2 Ce 0.18256 0.69766 0.55055 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.81744 0.30234 0.44945 1.00000
  Ce5 Ce 0.34921 0.60279 0.02683 1.00000
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