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La5ErSb6

Alexandria ALEX

Alex-ID: agm033494285 · Space group: C2/m (#12)

Basic Information

Formula
La5ErSb6
Alex-ID
agm033494285
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.37
ų
Cell a
10.2451
Å
Cell b
10.2451
Å
Cell c
9.1647
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5ErSb6
La
5.00 · 41.7%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.2360
eV/atom
Corrected total energy
-68.7660
eV
Raw total energy
-68.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
1.7251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_217_spg71

Decomposition

ErSb LaSb

Computed at

2024-08-25 00:04:21.558398

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: agm033494285).

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 agm033494285
data_agm033494285
_cell_length_a     10.24511
_cell_length_b     10.24511
_cell_length_c     9.16468
_cell_angle_alpha  77.03618
_cell_angle_beta   77.03618
_cell_angle_gamma  25.86441
_cell_volume       408.37416
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.16788 0.16788 0.16548 1.00000
  La3 La 0.83212 0.83212 0.83452 1.00000
  La4 La 0.16506 0.16506 0.66859 1.00000
  La5 La 0.83494 0.83494 0.33141 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66220 0.66220 0.91931 1.00000
  Sb2 Sb 0.33309 0.33309 0.58344 1.00000
  Sb3 Sb 0.33780 0.33780 0.08069 1.00000
  Sb4 Sb 0.00117 0.00117 0.23878 1.00000
  Sb5 Sb 0.99883 0.99883 0.76122 1.00000
  Sb6 Sb 0.66691 0.66691 0.41656 1.00000
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