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La6Zn8Ni

Alexandria ALEX

Alex-ID: agm072993580 · Space group: P1 (#1)

Basic Information

Formula
La6Zn8Ni
Alex-ID
agm072993580
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
364.91
ų
Cell a
5.7353
Å
Cell b
9.4055
Å
Cell c
8.3140
Å
α angle
111.92
°
β angle
70.33
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Zn8Ni
La
6.00 · 40.0%
Zn
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.2713
eV/atom
Corrected total energy
-49.6432
eV
Raw total energy
-49.6432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
11.7036
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_1072_spg1

Decomposition

LaZn2 La3Ni4 LaZn

Computed at

2024-10-11 12:11:11.234571

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: agm072993580).

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 agm072993580
data_agm072993580
_cell_length_a     5.73531
_cell_length_b     9.40554
_cell_length_c     8.31401
_cell_angle_alpha  111.91583
_cell_angle_beta   70.33304
_cell_angle_gamma  116.34220
_cell_volume       364.90626
_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 0.03160 0.48847 0.13629 1.00000
  La2 La 0.44449 0.79872 0.46494 1.00000
  La3 La 0.74401 0.23689 0.71934 1.00000
  La4 La 0.33202 0.34117 0.34849 1.00000
  La5 La 0.08667 0.88932 0.16188 1.00000
  La6 La 0.74914 0.79553 0.78815 1.00000
  Zn1 Zn 0.16062 0.16949 0.93853 1.00000
  Zn2 Zn 0.84033 0.48452 0.52201 1.00000
  Zn3 Zn 0.64567 0.11972 0.03370 1.00000
  Zn4 Zn 0.11957 0.61628 0.78278 1.00000
  Zn5 Zn 0.69777 0.14031 0.32860 1.00000
  Zn6 Zn 0.19781 0.07441 0.57246 1.00000
  Zn7 Zn 0.36973 0.41600 0.75029 1.00000
  Zn8 Zn 0.62189 0.54861 0.02547 1.00000
  Ni1 Ni 0.32420 0.93272 0.82299 1.00000
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