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HEAS Data Platform · Materials Science Database

La5Zr3(Ni4Sb3)4

Alexandria ALEX

Alex-ID: agm017872032 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La5Zr3(Ni4Sb3)4
Alex-ID
agm017872032
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
686.39
ų
Cell a
13.5532
Å
Cell b
13.5532
Å
Cell c
4.3147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zr3(Ni4Sb3)4
La
5.00 · 13.9%
Zr
3.00 · 8.3%
Ni
16.00 · 44.4%
Sb
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.6497
eV/atom
Corrected total energy
-215.6833
eV
Raw total energy
-215.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

ZrNi3 ZrNi2Sb La(NiSb)2 LaSb

Computed at

2024-12-19 10:04:45

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: agm017872032).

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 agm017872032
data_agm017872032
_cell_length_a     13.55321
_cell_length_b     13.55321
_cell_length_c     4.31473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       686.38585
_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 0.19499 0.19499 0.50000 1.00000
  La2 La 0.00000 0.80501 0.50000 1.00000
  La3 La 0.80501 0.00000 0.50000 1.00000
  La4 La 0.66667 0.33333 0.00000 1.00000
  La5 La 0.33333 0.66667 0.00000 1.00000
  Zr1 Zr 0.58674 0.58674 0.00000 1.00000
  Zr2 Zr 0.00000 0.41326 0.00000 1.00000
  Zr3 Zr 0.41326 0.00000 0.00000 1.00000
  Ni1 Ni 0.72386 0.72386 0.50000 1.00000
  Ni2 Ni 0.00000 0.27614 0.50000 1.00000
  Ni3 Ni 0.27614 0.00000 0.50000 1.00000
  Ni4 Ni 0.37706 0.18614 0.00000 1.00000
  Ni5 Ni 0.80909 0.62294 0.00000 1.00000
  Ni6 Ni 0.81386 0.19091 0.00000 1.00000
  Ni7 Ni 0.62294 0.80909 0.00000 1.00000
  Ni8 Ni 0.19091 0.81386 0.00000 1.00000
  Ni9 Ni 0.18614 0.37706 0.00000 1.00000
  Ni10 Ni 0.49074 0.37764 0.50000 1.00000
  Ni11 Ni 0.88690 0.50926 0.50000 1.00000
  Ni12 Ni 0.62236 0.11310 0.50000 1.00000
  Ni13 Ni 0.50926 0.88690 0.50000 1.00000
  Ni14 Ni 0.11310 0.62236 0.50000 1.00000
  Ni15 Ni 0.37764 0.49074 0.50000 1.00000
  Ni16 Ni 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.82043 0.82043 0.00000 1.00000
  Sb2 Sb 0.00000 0.17957 0.00000 1.00000
  Sb3 Sb 0.17957 0.00000 0.00000 1.00000
  Sb4 Sb 0.47267 0.17767 0.50000 1.00000
  Sb5 Sb 0.70500 0.52733 0.50000 1.00000
  Sb6 Sb 0.82233 0.29500 0.50000 1.00000
  Sb7 Sb 0.52733 0.70500 0.50000 1.00000
  Sb8 Sb 0.29500 0.82233 0.50000 1.00000
  Sb9 Sb 0.17767 0.47267 0.50000 1.00000
  Sb10 Sb 0.37400 0.37400 0.00000 1.00000
  Sb11 Sb 0.00000 0.62600 0.00000 1.00000
  Sb12 Sb 0.62600 0.00000 0.00000 1.00000
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