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La6Sb5N

Alexandria ALEX

Alex-ID: agm003678056 · Space group: C2/m (#12)

Basic Information

Formula
La6Sb5N
Alex-ID
agm003678056
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.64
ų
Cell a
7.7782
Å
Cell b
7.8299
Å
Cell c
7.7571
Å
α angle
59.69
°
β angle
80.14
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sb5N
La
6.00 · 50.0%
Sb
5.00 · 41.7%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-1.1603
eV/atom
Corrected total energy
-72.0526
eV
Raw total energy
-72.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1188
eV
DOS at Fermi level
2.3993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

La2SbN LaSb

Computed at

2022-04-10 00:55:35.253027

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: agm003678056).

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 agm003678056
data_agm003678056
_cell_length_a     7.77819
_cell_length_b     7.82987
_cell_length_c     7.75712
_cell_angle_alpha  59.68925
_cell_angle_beta   80.13775
_cell_angle_gamma  70.16109
_cell_volume       383.64044
_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 0.77655 0.07242 0.29654 1.00000
  La2 La 0.22345 0.63104 0.29654 1.00000
  La3 La 0.24384 0.22825 0.00000 1.00000
  La4 La 0.75616 0.77175 1.00000 1.00000
  La5 La 0.77655 0.36896 0.70346 1.00000
  La6 La 0.22345 0.92758 0.70346 1.00000
  Sb1 Sb 0.50000 0.17881 0.64238 1.00000
  Sb2 Sb 0.00000 0.33584 0.32832 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66416 0.67168 1.00000
  Sb5 Sb 0.50000 0.82119 0.35762 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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