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La5Sm2Er5

Alexandria ALEX

Alex-ID: agm005648545 · Space group: C2/m (#12)

Basic Information

Formula
La5Sm2Er5
Alex-ID
agm005648545
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.88
ų
Cell a
5.1134
Å
Cell b
10.8598
Å
Cell c
8.1442
Å
α angle
98.61
°
β angle
71.70
°
γ angle
76.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm2Er5
La
5.00 · 41.7%
Sm
2.00 · 16.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-56.5480
eV
Raw total energy
-56.5480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
18.8429
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

La5Sm LaSm LaEr2

Computed at

2023-06-19 03:13:21.182652

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: agm005648545).

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 agm005648545
data_agm005648545
_cell_length_a     5.11336
_cell_length_b     10.85982
_cell_length_c     8.14416
_cell_angle_alpha  98.60979
_cell_angle_beta   71.70386
_cell_angle_gamma  76.38328
_cell_volume       404.87706
_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 0.66903 0.24993 0.41202 1.00000
  La2 La 0.99913 0.24953 0.75222 1.00000
  La3 La 0.00087 0.75047 0.24778 1.00000
  La4 La 0.33097 0.75007 0.58798 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33300 0.50082 0.83318 1.00000
  Sm2 Sm 0.66700 0.49918 0.16682 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.66788 0.74792 0.91632 1.00000
  Er3 Er 0.33312 0.99978 0.33398 1.00000
  Er4 Er 0.66688 0.00022 0.66602 1.00000
  Er5 Er 0.33212 0.25208 0.08368 1.00000
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