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La12Er

Alexandria ALEX

Alex-ID: agm013779271 · Space group: C2/m (#12)

Basic Information

Formula
La12Er
Alex-ID
agm013779271
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
467.95
ų
Cell a
6.4081
Å
Cell b
6.4081
Å
Cell c
15.2844
Å
α angle
85.93
°
β angle
94.07
°
γ angle
131.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Er
La
12.00 · 92.3%
Er
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-63.5710
eV
Raw total energy
-63.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5727
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB12_42_spg12

Decomposition

La15Er La7Er

Computed at

2025-02-05 12:15:00

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: agm013779271).

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 agm013779271
data_agm013779271
_cell_length_a     6.40810
_cell_length_b     6.40810
_cell_length_c     15.28435
_cell_angle_alpha  85.92858
_cell_angle_beta   94.07142
_cell_angle_gamma  131.59500
_cell_volume       467.95417
_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 0.53733 0.46267 0.38392 1.00000
  La2 La 0.92232 0.07768 0.22857 1.00000
  La3 La 0.07768 0.92232 0.77143 1.00000
  La4 La 0.46267 0.53733 0.61608 1.00000
  La5 La 0.22942 0.77058 0.30664 1.00000
  La6 La 0.69482 0.30518 0.92514 1.00000
  La7 La 0.77058 0.22942 0.69336 1.00000
  La8 La 0.30518 0.69482 0.07486 1.00000
  La9 La 0.84654 0.15346 0.46208 1.00000
  La10 La 0.38625 0.61375 0.84776 1.00000
  La11 La 0.61375 0.38625 0.15224 1.00000
  La12 La 0.15346 0.84654 0.53792 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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