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LiNd2CoAu

Alexandria ALEX

Alex-ID: agm044109250 · Space group: P2_1/m (#11)

Basic Information

Formula
LiNd2CoAu
Alex-ID
agm044109250
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.10
ų
Cell a
4.0487
Å
Cell b
7.5480
Å
Cell c
8.3909
Å
α angle
65.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd2CoAu
Li
2.00 · 20.0%
Nd
4.00 · 40.0%
Co
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-47.3454
eV
Raw total energy
-47.3454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.7432
Total magnetisation
1.2622
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

LiNdAu NdCo

Computed at

2024-09-26 11:34:53.724087

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: agm044109250).

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 agm044109250
data_agm044109250
_cell_length_a     4.04870
_cell_length_b     7.54805
_cell_length_c     8.39086
_cell_angle_alpha  65.37601
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.10411
_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 0.25000 0.84618 0.56927 1.00000
  Li2 Li 0.75000 0.15382 0.43073 1.00000
  Nd1 Nd 0.75000 0.86756 0.88205 1.00000
  Nd2 Nd 0.75000 0.45645 0.71523 1.00000
  Nd3 Nd 0.25000 0.13244 0.11795 1.00000
  Nd4 Nd 0.25000 0.54355 0.28477 1.00000
  Co1 Co 0.25000 0.54976 0.93921 1.00000
  Co2 Co 0.75000 0.45024 0.06079 1.00000
  Au1 Au 0.25000 0.18038 0.64721 1.00000
  Au2 Au 0.75000 0.81962 0.35279 1.00000
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