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La2Sm8Er3

Alexandria ALEX

Alex-ID: agm010222776 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm8Er3
Alex-ID
agm010222776
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.31
ų
Cell a
10.8701
Å
Cell b
10.8701
Å
Cell c
8.1127
Å
α angle
85.66
°
β angle
85.66
°
γ angle
27.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm8Er3
La
2.00 · 15.4%
Sm
8.00 · 61.5%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-60.9979
eV
Raw total energy
-60.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6391
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_330_spg12

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2024-05-14 10:07:17.566525

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: agm010222776).

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 agm010222776
data_agm010222776
_cell_length_a     10.87010
_cell_length_b     10.87010
_cell_length_c     8.11268
_cell_angle_alpha  85.66492
_cell_angle_beta   85.66492
_cell_angle_gamma  27.23156
_cell_volume       437.30934
_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 0.77023 0.77023 0.84605 1.00000
  La2 La 0.22977 0.22977 0.15395 1.00000
  Sm1 Sm 0.07426 0.07426 0.38458 1.00000
  Sm2 Sm 0.92574 0.92574 0.61542 1.00000
  Sm3 Sm 0.15101 0.15101 0.76526 1.00000
  Sm4 Sm 0.84899 0.84899 0.23474 1.00000
  Sm5 Sm 0.38761 0.38761 0.92493 1.00000
  Sm6 Sm 0.30921 0.30921 0.53975 1.00000
  Sm7 Sm 0.69079 0.69079 0.46025 1.00000
  Sm8 Sm 0.61239 0.61239 0.07507 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.46216 0.46216 0.30766 1.00000
  Er3 Er 0.53784 0.53784 0.69234 1.00000
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