Navigation

HEAS Data Platform · Materials Science Database

Li(Er2Ni)4

Alexandria ALEX

Alex-ID: agm097900498 · Space group: Pm (#6)

Basic Information

Formula
Li(Er2Ni)4
Alex-ID
agm097900498
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
299.19
ų
Cell a
3.7983
Å
Cell b
9.3922
Å
Cell c
10.6450
Å
α angle
51.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er2Ni)4
Li
1.00 · 7.7%
Er
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-64.4404
eV
Raw total energy
-64.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1736_spg8

Decomposition

Er3Ni ErNi Li

Computed at

2025-06-16 17:09:03

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: agm097900498).

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 agm097900498
data_agm097900498
_cell_length_a     3.79834
_cell_length_b     9.39220
_cell_length_c     10.64504
_cell_angle_alpha  51.98380
_cell_angle_beta   90.00173
_cell_angle_gamma  89.99995
_cell_volume       299.18845
_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
  Li1 Li 0.73063 0.10573 0.01857 1.00000
  Er1 Er 0.73060 0.21672 0.25625 1.00000
  Er2 Er 0.73069 0.69987 0.12919 1.00000
  Er3 Er 0.73083 0.77816 0.59684 1.00000
  Er4 Er 0.73065 0.03054 0.73540 1.00000
  Er5 Er 0.23071 0.83244 0.30557 1.00000
  Er6 Er 0.23066 0.37219 0.42704 1.00000
  Er7 Er 0.23074 0.38222 0.74408 1.00000
  Er8 Er 0.23080 0.61160 0.92676 1.00000
  Ni1 Ni 0.23085 0.95672 0.96480 1.00000
  Ni2 Ni 0.73099 0.42828 0.90886 1.00000
  Ni3 Ni 0.73083 0.55512 0.47309 1.00000
  Ni4 Ni 0.23103 0.03041 0.51355 1.00000
Get direct link