Navigation

HEAS Data Platform · Materials Science Database

La2Ni7

Alexandria ALEX

Alex-ID: agm003288971 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Ni7
Alex-ID
agm003288971
Elements
2
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.79
ų
Cell a
5.0365
Å
Cell b
5.0365
Å
Cell c
12.6653
Å
α angle
78.53
°
β angle
78.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni7
La
4.00 · 22.2%
Ni
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.3145
eV/atom
Corrected total energy
-106.3447
eV
Raw total energy
-106.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.5357
Total magnetisation
2.0081
μB

Additional Information

Prototype ID

A2B7_12_spg166

Decomposition

LaNi5 La3Ni4

Computed at

2022-01-16 12:29:23.403494

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: agm003288971).

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 agm003288971
data_agm003288971
_cell_length_a     5.03646
_cell_length_b     5.03646
_cell_length_c     12.66526
_cell_angle_alpha  78.53147
_cell_angle_beta   78.53147
_cell_angle_gamma  60.00000
_cell_volume       270.79266
_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 0.05050 0.05050 0.84849 1.00000
  La2 La 0.94950 0.94950 0.15151 1.00000
  La3 La 0.14628 0.14628 0.56115 1.00000
  La4 La 0.85372 0.85372 0.43885 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.27870 0.27870 0.16391 1.00000
  Ni3 Ni 0.72130 0.72130 0.83609 1.00000
  Ni4 Ni 0.38738 0.38738 0.83787 1.00000
  Ni5 Ni 0.61262 0.61262 0.16213 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.00000 0.50000 0.00000 1.00000
  Ni8 Ni 0.50000 0.50000 0.00000 1.00000
  Ni9 Ni 0.60798 0.60798 0.67483 1.00000
  Ni10 Ni 0.60798 0.10921 0.67483 1.00000
  Ni11 Ni 0.10921 0.60798 0.67483 1.00000
  Ni12 Ni 0.39202 0.39202 0.32517 1.00000
  Ni13 Ni 0.39202 0.89079 0.32517 1.00000
  Ni14 Ni 0.89079 0.39202 0.32517 1.00000
Get direct link