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La11Er

Alexandria ALEX

Alex-ID: agm014774778 · Space group: P-1 (#2)

Basic Information

Formula
La11Er
Alex-ID
agm014774778
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
430.81
ų
Cell a
6.4199
Å
Cell b
6.4172
Å
Cell c
11.1015
Å
α angle
106.99
°
β angle
89.90
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La11Er
La
11.00 · 91.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-58.6450
eV
Raw total energy
-58.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
22.7521
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB11_32_spg21

Decomposition

La15Er La7Er

Computed at

2025-01-22 17:41:00

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: agm014774778).

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 agm014774778
data_agm014774778
_cell_length_a     6.41992
_cell_length_b     6.41721
_cell_length_c     11.10149
_cell_angle_alpha  106.99444
_cell_angle_beta   89.90382
_cell_angle_gamma  99.53817
_cell_volume       430.81000
_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 0.24999 0.50345 0.25115 1.00000
  La2 La 0.75001 0.49655 0.74885 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.50016 0.99992 0.16852 1.00000
  La5 La 0.74805 0.50211 0.41752 1.00000
  La6 La 0.99550 0.99953 0.33611 1.00000
  La7 La 0.00450 0.00047 0.66389 1.00000
  La8 La 0.25195 0.49789 0.58248 1.00000
  La9 La 0.25090 0.49972 0.91620 1.00000
  La10 La 0.74910 0.50028 0.08380 1.00000
  La11 La 0.49984 0.00008 0.83148 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
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