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La5(Er6Th)2

Alexandria ALEX

Alex-ID: agm005659704 · Space group: C2/m (#12)

Basic Information

Formula
La5(Er6Th)2
Alex-ID
agm005659704
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
637.22
ų
Cell a
12.3646
Å
Cell b
12.3646
Å
Cell c
8.6874
Å
α angle
47.49
°
β angle
47.49
°
γ angle
44.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Er6Th)2
La
5.00 · 26.3%
Er
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.1381
eV/atom
Corrected total energy
-91.6125
eV
Raw total energy
-91.6125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

La7Er Er2Th LaEr2

Computed at

2023-06-28 18:51:50.244710

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: agm005659704).

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 agm005659704
data_agm005659704
_cell_length_a     12.36463
_cell_length_b     12.36463
_cell_length_c     8.68743
_cell_angle_alpha  47.48540
_cell_angle_beta   47.48540
_cell_angle_gamma  44.63002
_cell_volume       637.22493
_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 0.29589 0.29589 0.38624 1.00000
  La2 La 0.23076 0.23076 0.10710 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.76924 0.76924 0.89290 1.00000
  La5 La 0.70411 0.70411 0.61376 1.00000
  Er1 Er 0.07372 0.07372 0.73190 1.00000
  Er2 Er 0.03201 0.67802 0.04769 1.00000
  Er3 Er 0.67802 0.03201 0.04769 1.00000
  Er4 Er 0.18082 0.56076 0.58942 1.00000
  Er5 Er 0.56076 0.18082 0.58942 1.00000
  Er6 Er 0.55558 0.55558 0.22130 1.00000
  Er7 Er 0.44442 0.44442 0.77870 1.00000
  Er8 Er 0.81918 0.43924 0.41058 1.00000
  Er9 Er 0.43924 0.81918 0.41058 1.00000
  Er10 Er 0.96799 0.32198 0.95231 1.00000
  Er11 Er 0.32198 0.96799 0.95231 1.00000
  Er12 Er 0.92628 0.92628 0.26810 1.00000
  Th1 Th 0.67306 0.32694 0.00000 1.00000
  Th2 Th 0.32694 0.67306 0.00000 1.00000
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