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LaEr5

Alexandria ALEX

Alex-ID: agm010166014 · Space group: P2/m (#10)

Basic Information

Formula
LaEr5
Alex-ID
agm010166014
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.28
ų
Cell a
6.1238
Å
Cell b
3.5576
Å
Cell c
8.6883
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr5
La
1.00 · 16.7%
Er
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-27.5819
eV
Raw total energy
-27.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
8.6726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_19_spg10

Decomposition

LaEr2 Er

Computed at

2025-04-16 15:24:06

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: agm010166014).

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 agm010166014
data_agm010166014
_cell_length_a     6.12381
_cell_length_b     3.55756
_cell_length_c     8.68832
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97192
_cell_angle_gamma  90.00000
_cell_volume       189.28218
_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 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.83340 0.00000 0.33725 1.00000
  Er3 Er 0.66484 0.50000 0.66321 1.00000
  Er4 Er 0.33516 0.50000 0.33679 1.00000
  Er5 Er 0.16660 0.00000 0.66275 1.00000
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