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La2YEr4Sc

Alexandria ALEX

Alex-ID: agm004869092 · Space group: Imma (#74)

Basic Information

Formula
La2YEr4Sc
Alex-ID
agm004869092
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
519.80
ų
Cell a
9.4249
Å
Cell b
9.4249
Å
Cell c
11.7813
Å
α angle
128.67
°
β angle
128.67
°
γ angle
87.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YEr4Sc
La
4.00 · 25.0%
Y
2.00 · 12.5%
Er
8.00 · 50.0%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4223
eV/atom
Formation energy
0.4143
eV/atom
Corrected total energy
-75.1735
eV
Raw total energy
-75.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
36.9674
Total magnetisation
2.0688
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

LaY2 YEr5 Sc LaEr2

Computed at

2023-01-29 09:08:08.544642

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: agm004869092).

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 agm004869092
data_agm004869092
_cell_length_a     9.42486
_cell_length_b     9.42486
_cell_length_c     11.78133
_cell_angle_alpha  128.67310
_cell_angle_beta   128.67317
_cell_angle_gamma  87.86933
_cell_volume       519.80157
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 1.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00001 1.00000
  Y2 Y 1.00000 0.50000 0.49999 1.00000
  Er1 Er 0.23542 0.76433 0.99988 1.00000
  Er2 Er 0.73566 0.26459 0.50012 1.00000
  Er3 Er 0.26433 0.73540 0.49988 1.00000
  Er4 Er 0.76460 0.23567 0.00013 1.00000
  Er5 Er 0.74877 0.74891 0.98031 1.00000
  Er6 Er 0.75109 0.75123 0.51969 1.00000
  Er7 Er 0.24891 0.24877 0.48031 1.00000
  Er8 Er 0.25123 0.25109 0.01969 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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