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La(SmEr4)2

Alexandria ALEX

Alex-ID: agm003517455 · Space group: C2/m (#12)

Basic Information

Formula
La(SmEr4)2
Alex-ID
agm003517455
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.93
ų
Cell a
5.5053
Å
Cell b
10.1511
Å
Cell c
10.1511
Å
α angle
40.23
°
β angle
92.67
°
γ angle
92.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SmEr4)2
La
1.00 · 9.1%
Sm
2.00 · 18.2%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
0.1429
eV/atom
Corrected total energy
-49.3056
eV
Raw total energy
-49.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1523
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

SmEr2 Sm2Er7 LaEr2

Computed at

2022-03-15 17:52:35.941429

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: agm003517455).

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 agm003517455
data_agm003517455
_cell_length_a     5.50534
_cell_length_b     10.15107
_cell_length_c     10.15107
_cell_angle_alpha  40.22933
_cell_angle_beta   92.67258
_cell_angle_gamma  92.67258
_cell_volume       365.93368
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75183 0.28479 0.28479 1.00000
  Sm2 Sm 0.24817 0.71521 0.71521 1.00000
  Er1 Er 0.26815 0.13454 0.59972 1.00000
  Er2 Er 0.26815 0.59972 0.13454 1.00000
  Er3 Er 0.73185 0.86546 0.40028 1.00000
  Er4 Er 0.23912 0.54639 0.54639 1.00000
  Er5 Er 0.73185 0.40028 0.86546 1.00000
  Er6 Er 0.23453 0.18767 0.18767 1.00000
  Er7 Er 0.76547 0.81233 0.81233 1.00000
  Er8 Er 0.76088 0.45361 0.45361 1.00000
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