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La2Sm(YEr2)2

Alexandria ALEX

Alex-ID: agm033554118 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm(YEr2)2
Alex-ID
agm033554118
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.71
ų
Cell a
9.5624
Å
Cell b
9.5624
Å
Cell c
9.5943
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm(YEr2)2
La
2.00 · 22.2%
Sm
1.00 · 11.1%
Y
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-45.7825
eV
Raw total energy
-45.7825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_332_spg12

Decomposition

SmEr2 LaY2 LaEr2

Computed at

2025-01-01 11:12:49

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: agm033554118).

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 agm033554118
data_agm033554118
_cell_length_a     9.56243
_cell_length_b     9.56243
_cell_length_c     9.59427
_cell_angle_alpha  64.76966
_cell_angle_beta   115.23034
_cell_angle_gamma  158.18401
_cell_volume       293.70773
_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 0.33412 0.66588 0.99847 1.00000
  La2 La 0.66588 0.33412 0.00153 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85328 0.14672 0.33830 1.00000
  Y2 Y 0.14672 0.85328 0.66170 1.00000
  Er1 Er 0.81456 0.18544 0.66126 1.00000
  Er2 Er 0.18544 0.81456 0.33874 1.00000
  Er3 Er 0.51972 0.48028 0.33645 1.00000
  Er4 Er 0.48028 0.51972 0.66355 1.00000
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