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La6SbIr3

Alexandria ALEX

Alex-ID: agm005986830 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La6SbIr3
Alex-ID
agm005986830
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
613.43
ų
Cell a
4.3186
Å
Cell b
12.0341
Å
Cell c
12.3783
Å
α angle
107.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SbIr3
La
12.00 · 60.0%
Sb
2.00 · 10.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.7946
eV/atom
Corrected total energy
-136.4323
eV
Raw total energy
-136.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.8058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

La3Ir2 La4Ir3 La5Sb2Ir

Computed at

2023-09-21 11:04:35

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: agm005986830).

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 agm005986830
data_agm005986830
_cell_length_a     4.31862
_cell_length_b     12.03409
_cell_length_c     12.37830
_cell_angle_alpha  107.52951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       613.43442
_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 0.75000 0.46987 0.60677 1.00000
  La2 La 0.25000 0.53013 0.39323 1.00000
  La3 La 0.75000 0.92029 0.08848 1.00000
  La4 La 0.25000 0.07971 0.91152 1.00000
  La5 La 0.75000 0.39316 0.05369 1.00000
  La6 La 0.25000 0.60684 0.94631 1.00000
  La7 La 0.75000 0.71120 0.26174 1.00000
  La8 La 0.25000 0.28880 0.73826 1.00000
  La9 La 0.75000 0.14101 0.46039 1.00000
  La10 La 0.25000 0.85899 0.53961 1.00000
  La11 La 0.75000 0.78664 0.76637 1.00000
  La12 La 0.25000 0.21336 0.23363 1.00000
  Sb1 Sb 0.75000 0.05388 0.69148 1.00000
  Sb2 Sb 0.25000 0.94612 0.30852 1.00000
  Ir1 Ir 0.75000 0.45474 0.83469 1.00000
  Ir2 Ir 0.25000 0.54526 0.16531 1.00000
  Ir3 Ir 0.75000 0.68256 0.49724 1.00000
  Ir4 Ir 0.25000 0.31744 0.50276 1.00000
  Ir5 Ir 0.75000 0.15616 0.08165 1.00000
  Ir6 Ir 0.25000 0.84384 0.91835 1.00000
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