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La3Sm7Er2

Alexandria ALEX

Alex-ID: agm005606836 · Space group: R-3m (#166)

Basic Information

Formula
La3Sm7Er2
Alex-ID
agm005606836
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
434.95
ų
Cell a
6.6263
Å
Cell b
6.6263
Å
Cell c
12.0612
Å
α angle
74.06
°
β angle
74.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm7Er2
La
3.00 · 25.0%
Sm
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
0.2629
eV/atom
Corrected total energy
-53.8181
eV
Raw total energy
-53.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.1515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

SmEr2 La3Sm5 Sm

Computed at

2023-06-13 11:29:55.186682

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: agm005606836).

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 agm005606836
data_agm005606836
_cell_length_a     6.62632
_cell_length_b     6.62633
_cell_length_c     12.06121
_cell_angle_alpha  74.05613
_cell_angle_beta   74.05613
_cell_angle_gamma  60.00000
_cell_volume       434.95176
_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
  La2 La 0.15432 0.15432 0.53705 1.00000
  La3 La 0.84568 0.84568 0.46295 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.08119 0.58405 0.75071 1.00000
  Sm3 Sm 0.58405 0.58405 0.75071 1.00000
  Sm4 Sm 0.58405 0.08119 0.75071 1.00000
  Sm5 Sm 0.91881 0.41595 0.24929 1.00000
  Sm6 Sm 0.41595 0.91881 0.24929 1.00000
  Sm7 Sm 0.41595 0.41595 0.24929 1.00000
  Er1 Er 0.33358 0.33358 0.99926 1.00000
  Er2 Er 0.66642 0.66642 0.00074 1.00000
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