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Li(Er3Ni4)2

Alexandria ALEX

Alex-ID: agm072175998 · Space group: P-1 (#2)

Basic Information

Formula
Li(Er3Ni4)2
Alex-ID
agm072175998
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.20
ų
Cell a
5.3697
Å
Cell b
7.2329
Å
Cell c
7.1762
Å
α angle
76.74
°
β angle
88.63
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er3Ni4)2
Li
1.00 · 6.7%
Er
6.00 · 40.0%
Ni
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-80.9649
eV
Raw total energy
-80.9649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_619_spg2

Decomposition

ErNi2 ErNi Li

Computed at

2024-10-06 19:10:28.501302

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: agm072175998).

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 agm072175998
data_agm072175998
_cell_length_a     5.36975
_cell_length_b     7.23288
_cell_length_c     7.17618
_cell_angle_alpha  76.74054
_cell_angle_beta   88.62707
_cell_angle_gamma  89.26687
_cell_volume       271.19820
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.98650 0.22038 0.56774 1.00000
  Er2 Er 0.75349 0.55116 0.12933 1.00000
  Er3 Er 0.49208 0.07435 0.24045 1.00000
  Er4 Er 0.01350 0.77962 0.43226 1.00000
  Er5 Er 0.24651 0.44884 0.87067 1.00000
  Er6 Er 0.50792 0.92565 0.75955 1.00000
  Ni1 Ni 0.98971 0.20383 0.19991 1.00000
  Ni2 Ni 0.01029 0.79617 0.80009 1.00000
  Ni3 Ni 0.27239 0.43156 0.28744 1.00000
  Ni4 Ni 0.71776 0.25892 0.90249 1.00000
  Ni5 Ni 0.49745 0.67547 0.42452 1.00000
  Ni6 Ni 0.72761 0.56844 0.71256 1.00000
  Ni7 Ni 0.28224 0.74108 0.09751 1.00000
  Ni8 Ni 0.50255 0.32453 0.57548 1.00000
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