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LaEr6Th

Alexandria ALEX

Alex-ID: agm005779027 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaEr6Th
Alex-ID
agm005779027
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.98
ų
Cell a
6.3550
Å
Cell b
6.3550
Å
Cell c
6.5536
Å
α angle
85.08
°
β angle
85.08
°
γ angle
93.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr6Th
La
1.00 · 12.5%
Er
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
0.1601
eV/atom
Corrected total energy
-38.4462
eV
Raw total energy
-38.4462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Er8Th Er2Th LaEr2

Computed at

2023-07-30 14:23:44.781653

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: agm005779027).

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 agm005779027
data_agm005779027
_cell_length_a     6.35499
_cell_length_b     6.35499
_cell_length_c     6.55359
_cell_angle_alpha  85.08086
_cell_angle_beta   85.08086
_cell_angle_gamma  93.87555
_cell_volume       261.97686
_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 0.15309 0.51450 0.70097 1.00000
  Er2 Er 0.51450 0.15309 0.70097 1.00000
  Er3 Er 0.48550 0.84691 0.29903 1.00000
  Er4 Er 0.84691 0.48550 0.29903 1.00000
  Er5 Er 0.65104 0.65104 0.80303 1.00000
  Er6 Er 0.34896 0.34896 0.19697 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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