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La10YEr4

Alexandria ALEX

Alex-ID: agm005996612 · Space group: I4/mmm (#139)

Basic Information

Formula
La10YEr4
Alex-ID
agm005996612
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
533.32
ų
Cell a
7.8779
Å
Cell b
9.1221
Å
Cell c
9.1221
Å
α angle
79.25
°
β angle
64.42
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10YEr4
La
10.00 · 66.7%
Y
1.00 · 6.7%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2002
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-71.0681
eV
Raw total energy
-71.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

La7Y La7Er LaEr2

Computed at

2023-08-09 05:28:31.309137

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: agm005996612).

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 agm005996612
data_agm005996612
_cell_length_a     7.87795
_cell_length_b     9.12215
_cell_length_c     9.12215
_cell_angle_alpha  79.25408
_cell_angle_beta   64.41794
_cell_angle_gamma  64.41794
_cell_volume       533.32199
_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 0.25000 0.50000 0.50000 1.00000
  La2 La 0.71189 0.21839 0.78174 1.00000
  La3 La 0.06971 0.21826 0.21839 1.00000
  La4 La 0.50636 0.78174 0.78161 1.00000
  La5 La 0.71203 0.78161 0.21826 1.00000
  La6 La 0.28811 0.78161 0.21826 1.00000
  La7 La 0.75000 0.50000 0.50000 1.00000
  La8 La 0.28797 0.21839 0.78174 1.00000
  La9 La 0.49364 0.21826 0.21839 1.00000
  La10 La 0.93029 0.78174 0.78161 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.23077 0.00027 0.53819 1.00000
  Er2 Er 0.76896 0.46181 0.00027 1.00000
  Er3 Er 0.23104 0.53819 0.99973 1.00000
  Er4 Er 0.76923 0.99973 0.46181 1.00000
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