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La2Sm3ErSb6

Alexandria ALEX

Alex-ID: agm035973751 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm3ErSb6
Alex-ID
agm035973751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.96
ų
Cell a
10.0626
Å
Cell b
10.0626
Å
Cell c
9.0135
Å
α angle
77.12
°
β angle
77.12
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3ErSb6
La
2.00 · 16.7%
Sm
3.00 · 25.0%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.1872
eV/atom
Corrected total energy
-67.5688
eV
Raw total energy
-67.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.6695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

SmEr2Sb3 SmSb LaSb

Computed at

2024-08-25 00:04:30.386157

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: agm035973751).

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 agm035973751
data_agm035973751
_cell_length_a     10.06261
_cell_length_b     10.06261
_cell_length_c     9.01353
_cell_angle_alpha  77.11502
_cell_angle_beta   77.11502
_cell_angle_gamma  25.89131
_cell_volume       387.96056
_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 0.16650 0.16650 0.16707 1.00000
  La2 La 0.83350 0.83350 0.83293 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83330 0.83330 0.33366 1.00000
  Sm3 Sm 0.16670 0.16670 0.66634 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33728 0.33728 0.08660 1.00000
  Sb2 Sb 0.33374 0.33374 0.57789 1.00000
  Sb3 Sb 0.66272 0.66272 0.91340 1.00000
  Sb4 Sb 0.00177 0.00177 0.75425 1.00000
  Sb5 Sb 0.99823 0.99823 0.24575 1.00000
  Sb6 Sb 0.66626 0.66626 0.42211 1.00000
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