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Li(Er3Co)2

Alexandria ALEX

Alex-ID: agm005806073 · Space group: Immm (#71)

Basic Information

Formula
Li(Er3Co)2
Alex-ID
agm005806073
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
431.69
ų
Cell a
8.2516
Å
Cell b
8.2516
Å
Cell c
8.2516
Å
α angle
106.92
°
β angle
109.66
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er3Co)2
Li
2.00 · 11.1%
Er
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-89.4617
eV
Raw total energy
-89.4617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
18.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er3Co Li

Computed at

2023-07-08 14:00:04.815555

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: agm005806073).

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 agm005806073
data_agm005806073
_cell_length_a     8.25157
_cell_length_b     8.25157
_cell_length_c     8.25157
_cell_angle_alpha  106.91615
_cell_angle_beta   109.65547
_cell_angle_gamma  111.88006
_cell_volume       431.68932
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.53803 0.71874 0.81929 1.00000
  Er2 Er 0.46197 0.28126 0.18071 1.00000
  Er3 Er 0.10055 0.28126 0.81929 1.00000
  Er4 Er 0.89945 0.71874 0.18071 1.00000
  Er5 Er 0.80022 0.76618 0.56640 1.00000
  Er6 Er 0.19978 0.23382 0.43360 1.00000
  Er7 Er 0.19978 0.76618 0.96596 1.00000
  Er8 Er 0.80022 0.23382 0.03404 1.00000
  Er9 Er 0.68499 0.36380 0.67882 1.00000
  Er10 Er 0.31501 0.63620 0.32118 1.00000
  Er11 Er 0.31501 0.99383 0.67882 1.00000
  Er12 Er 0.68499 0.00617 0.32118 1.00000
  Co1 Co 0.50000 0.38522 0.88522 1.00000
  Co2 Co 0.50000 0.61478 0.11478 1.00000
  Co3 Co 0.66719 0.00000 0.66719 1.00000
  Co4 Co 0.33281 1.00000 0.33281 1.00000
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