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La8SmEr2

Alexandria ALEX

Alex-ID: agm003520105 · Space group: C2/m (#12)

Basic Information

Formula
La8SmEr2
Alex-ID
agm003520105
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.32
ų
Cell a
6.0967
Å
Cell b
9.2699
Å
Cell c
9.6109
Å
α angle
61.17
°
β angle
74.25
°
γ angle
55.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8SmEr2
La
8.00 · 72.7%
Sm
1.00 · 9.1%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
0.1224
eV/atom
Corrected total energy
-51.9228
eV
Raw total energy
-51.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2744
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

La7Er La5Sm LaEr2

Computed at

2022-03-15 18:05:55.670363

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: agm003520105).

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 agm003520105
data_agm003520105
_cell_length_a     6.09669
_cell_length_b     9.26985
_cell_length_c     9.61086
_cell_angle_alpha  61.16694
_cell_angle_beta   74.25242
_cell_angle_gamma  55.75261
_cell_volume       393.32473
_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 0.81505 0.09588 0.24050 1.00000
  La2 La 0.81505 0.33638 0.75950 1.00000
  La3 La 0.29839 0.42130 1.00000 1.00000
  La4 La 0.50000 0.79433 0.41134 1.00000
  La5 La 0.50000 0.20567 0.58866 1.00000
  La6 La 0.70161 0.57870 0.00000 1.00000
  La7 La 0.18495 0.66362 0.24050 1.00000
  La8 La 0.18495 0.90412 0.75950 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 1.00000 0.31146 0.37709 1.00000
  Er2 Er 0.00000 0.68854 0.62291 1.00000
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