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La5Er5Th2

Alexandria ALEX

Alex-ID: agm005667544 · Space group: C2/m (#12)

Basic Information

Formula
La5Er5Th2
Alex-ID
agm005667544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.29
ų
Cell a
5.0663
Å
Cell b
10.8561
Å
Cell c
8.1307
Å
α angle
98.49
°
β angle
71.85
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Er5Th2
La
5.00 · 41.7%
Er
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
0.0402
eV/atom
Corrected total energy
-61.8142
eV
Raw total energy
-61.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La7Er Er2Th LaEr2

Computed at

2023-06-19 04:00:37.646540

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: agm005667544).

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 agm005667544
data_agm005667544
_cell_length_a     5.06629
_cell_length_b     10.85612
_cell_length_c     8.13071
_cell_angle_alpha  98.48568
_cell_angle_beta   71.84716
_cell_angle_gamma  76.50634
_cell_volume       401.29235
_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 0.66728 0.25377 0.41167 1.00000
  La2 La 0.99363 0.25671 0.75603 1.00000
  La3 La 0.00637 0.74329 0.24397 1.00000
  La4 La 0.33272 0.74623 0.58833 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.67125 0.74275 0.91475 1.00000
  Er3 Er 0.33416 0.99831 0.33336 1.00000
  Er4 Er 0.66584 0.00169 0.66664 1.00000
  Er5 Er 0.32875 0.25725 0.08525 1.00000
  Th1 Th 0.32922 0.50183 0.83974 1.00000
  Th2 Th 0.67078 0.49817 0.16026 1.00000
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