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La2Sm5Er2

Alexandria ALEX

Alex-ID: agm009294763 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm5Er2
Alex-ID
agm009294763
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.84
ų
Cell a
6.2735
Å
Cell b
6.2735
Å
Cell c
14.9783
Å
α angle
69.67
°
β angle
69.67
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5Er2
La
2.00 · 22.2%
Sm
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-42.3862
eV
Raw total energy
-42.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9702
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2024-05-11 20:01:37.295202

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: agm009294763).

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 agm009294763
data_agm009294763
_cell_length_a     6.27346
_cell_length_b     6.27346
_cell_length_c     14.97826
_cell_angle_alpha  69.66867
_cell_angle_beta   69.66867
_cell_angle_gamma  33.58332
_cell_volume       303.84364
_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 0.10974 0.10974 0.55731 1.00000
  La2 La 0.89026 0.89026 0.44269 1.00000
  Sm1 Sm 0.67309 0.67309 0.32615 1.00000
  Sm2 Sm 0.32691 0.32691 0.67385 1.00000
  Sm3 Sm 0.45094 0.45094 0.21636 1.00000
  Sm4 Sm 0.54906 0.54906 0.78364 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77465 0.77465 0.89293 1.00000
  Er2 Er 0.22535 0.22535 0.10707 1.00000
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