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La4YEr7

Alexandria ALEX

Alex-ID: agm003665293 · Space group: C2/m (#12)

Basic Information

Formula
La4YEr7
Alex-ID
agm003665293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.90
ų
Cell a
5.9257
Å
Cell b
11.8255
Å
Cell c
6.7575
Å
α angle
84.88
°
β angle
63.99
°
γ angle
75.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4YEr7
La
4.00 · 33.3%
Y
1.00 · 8.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2809
eV/atom
Formation energy
0.2716
eV/atom
Corrected total energy
-54.8533
eV
Raw total energy
-54.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
20.5911
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

LaY2 LaEr2

Computed at

2022-04-27 22:56:02.818180

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: agm003665293).

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 agm003665293
data_agm003665293
_cell_length_a     5.92574
_cell_length_b     11.82547
_cell_length_c     6.75755
_cell_angle_alpha  84.87969
_cell_angle_beta   63.99477
_cell_angle_gamma  75.48996
_cell_volume       411.89936
_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 0.63551 0.22366 0.50532 1.00000
  La2 La 0.36449 0.77634 0.49468 1.00000
  La3 La 0.71041 0.70437 0.87480 1.00000
  La4 La 0.28959 0.29563 0.12520 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.79061 0.91993 0.49885 1.00000
  Er2 Er 0.20939 0.08007 0.50115 1.00000
  Er3 Er 0.03836 0.63462 0.28867 1.00000
  Er4 Er 0.96164 0.36538 0.71133 1.00000
  Er5 Er 0.35640 0.51230 0.77491 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.64360 0.48770 0.22509 1.00000
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