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La8ErTh2

Alexandria ALEX

Alex-ID: agm005992999 · Space group: Immm (#71)

Basic Information

Formula
La8ErTh2
Alex-ID
agm005992999
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.36
ų
Cell a
5.8106
Å
Cell b
8.2524
Å
Cell c
9.6495
Å
α angle
115.32
°
β angle
107.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8ErTh2
La
8.00 · 72.7%
Er
1.00 · 9.1%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
0.1416
eV/atom
Corrected total energy
-57.2697
eV
Raw total energy
-57.2697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7519
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1522_spg12

Decomposition

La15Er La7Er LaTh4

Computed at

2023-10-20 18:41:53

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: agm005992999).

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 agm005992999
data_agm005992999
_cell_length_a     5.81059
_cell_length_b     8.25243
_cell_length_c     9.64950
_cell_angle_alpha  115.32425
_cell_angle_beta   107.52262
_cell_angle_gamma  90.00001
_cell_volume       394.35859
_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 0.63791 0.84173 0.27581 1.00000
  La2 La 0.36193 0.56606 0.72386 1.00000
  La3 La 0.16040 0.16024 0.32080 1.00000
  La4 La 0.00003 0.29331 0.00007 1.00000
  La5 La 0.83960 0.83976 0.67920 1.00000
  La6 La 0.63807 0.43394 0.27614 1.00000
  La7 La 0.36209 0.15827 0.72419 1.00000
  La8 La 0.99997 0.70669 0.99993 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.19838 0.69856 0.39676 1.00000
  Th2 Th 0.80162 0.30144 0.60324 1.00000
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