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LaSm2(ErSb2)3

Alexandria ALEX

Alex-ID: agm045910554 · Space group: C2/m (#12)

Basic Information

Formula
LaSm2(ErSb2)3
Alex-ID
agm045910554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.23
ų
Cell a
7.6966
Å
Cell b
7.6966
Å
Cell c
7.6777
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm2(ErSb2)3
La
1.00 · 8.3%
Sm
2.00 · 16.7%
Er
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.1460
eV/atom
Corrected total energy
-66.5497
eV
Raw total energy
-66.5497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4009
eV
DOS at Fermi level
2.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

SmEr2Sb3 SmSb LaSb

Computed at

2024-11-29 17:39:30.238098

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: agm045910554).

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 agm045910554
data_agm045910554
_cell_length_a     7.69659
_cell_length_b     7.69659
_cell_length_c     7.67769
_cell_angle_alpha  80.38219
_cell_angle_beta   99.61781
_cell_angle_gamma  59.99955
_cell_volume       371.23227
_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
  Sm1 Sm 0.33285 0.33285 0.00000 1.00000
  Sm2 Sm 0.66715 0.66715 0.00000 1.00000
  Er1 Er 0.16497 0.16497 0.50000 1.00000
  Er2 Er 0.83503 0.83503 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.42480 0.91286 0.26110 1.00000
  Sb2 Sb 0.25134 0.74866 0.74054 1.00000
  Sb3 Sb 0.57520 0.08714 0.73890 1.00000
  Sb4 Sb 0.08714 0.57520 0.26110 1.00000
  Sb5 Sb 0.74866 0.25134 0.25946 1.00000
  Sb6 Sb 0.91286 0.42480 0.73890 1.00000
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