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La(Er2Th)6

Alexandria ALEX

Alex-ID: agm006102476 · Space group: R-3m (#166)

Basic Information

Formula
La(Er2Th)6
Alex-ID
agm006102476
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
664.76
ų
Cell a
9.2286
Å
Cell b
9.2286
Å
Cell c
9.2286
Å
α angle
106.41
°
β angle
106.41
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Er2Th)6
La
1.00 · 5.3%
Er
12.00 · 63.2%
Th
6.00 · 31.6%

Energy & Stability

Energy above hull
0.5279
eV/atom
Formation energy
0.5118
eV/atom
Corrected total energy
-94.4919
eV
Raw total energy
-94.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8740
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

La7Er Er2Th LaTh4

Computed at

2023-08-25 23:14:14.277683

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: agm006102476).

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 agm006102476
data_agm006102476
_cell_length_a     9.22862
_cell_length_b     9.22862
_cell_length_c     9.22862
_cell_angle_alpha  106.41394
_cell_angle_beta   106.41394
_cell_angle_gamma  106.41393
_cell_volume       664.75634
_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
  Er1 Er 0.88786 0.11214 0.50000 1.00000
  Er2 Er 0.33632 0.09576 0.33632 1.00000
  Er3 Er 0.33632 0.33632 0.09576 1.00000
  Er4 Er 0.90424 0.66368 0.66368 1.00000
  Er5 Er 0.66368 0.66368 0.90424 1.00000
  Er6 Er 0.66368 0.90424 0.66368 1.00000
  Er7 Er 0.50000 0.88786 0.11214 1.00000
  Er8 Er 0.11214 0.50000 0.88786 1.00000
  Er9 Er 0.11214 0.88786 0.50000 1.00000
  Er10 Er 0.50000 0.11214 0.88786 1.00000
  Er11 Er 0.88786 0.50000 0.11214 1.00000
  Er12 Er 0.09576 0.33632 0.33632 1.00000
  Th1 Th 0.67857 0.29644 0.67857 1.00000
  Th2 Th 0.67857 0.67857 0.29644 1.00000
  Th3 Th 0.29644 0.67857 0.67857 1.00000
  Th4 Th 0.32143 0.32143 0.70356 1.00000
  Th5 Th 0.32143 0.70356 0.32143 1.00000
  Th6 Th 0.70356 0.32143 0.32143 1.00000
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