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La5Y2Er5

Alexandria ALEX

Alex-ID: agm005647728 · Space group: C2/m (#12)

Basic Information

Formula
La5Y2Er5
Alex-ID
agm005647728
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.24
ų
Cell a
5.1042
Å
Cell b
10.8377
Å
Cell c
8.1263
Å
α angle
98.70
°
β angle
71.70
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Y2Er5
La
5.00 · 41.7%
Y
2.00 · 16.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
0.0316
eV/atom
Corrected total energy
-59.9984
eV
Raw total energy
-59.9984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
19.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La7Y LaY2 LaEr2

Computed at

2023-06-19 14:27:24.866819

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: agm005647728).

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 agm005647728
data_agm005647728
_cell_length_a     5.10421
_cell_length_b     10.83774
_cell_length_c     8.12630
_cell_angle_alpha  98.70154
_cell_angle_beta   71.69623
_cell_angle_gamma  76.37989
_cell_volume       402.23746
_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 0.66814 0.25065 0.41307 1.00000
  La2 La 0.99821 0.25005 0.75352 1.00000
  La3 La 0.00179 0.74995 0.24648 1.00000
  La4 La 0.33186 0.74935 0.58693 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33235 0.50137 0.83394 1.00000
  Y2 Y 0.66765 0.49863 0.16606 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.66840 0.74720 0.91601 1.00000
  Er3 Er 0.33295 0.99970 0.33440 1.00000
  Er4 Er 0.66705 0.00030 0.66560 1.00000
  Er5 Er 0.33160 0.25280 0.08399 1.00000
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