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CeNd(InAu2)2

Alexandria ALEX

Alex-ID: agm043395686 · Space group: R-3m (#166)

Basic Information

Formula
CeNd(InAu2)2
Alex-ID
agm043395686
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.71
ų
Cell a
8.7327
Å
Cell b
8.7327
Å
Cell c
8.7327
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(InAu2)2
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%
In
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.6494
eV/atom
Corrected total energy
-34.5501
eV
Raw total energy
-34.5501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9607
Total magnetisation
0.5433
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NdInAu2 CeInAu2

Computed at

2024-09-26 09:30:16.138994

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: agm043395686).

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 agm043395686
data_agm043395686
_cell_length_a     8.73269
_cell_length_b     8.73269
_cell_length_c     8.73269
_cell_angle_alpha  33.60403
_cell_angle_beta   33.60403
_cell_angle_gamma  33.60403
_cell_volume       181.70943
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.74947 0.74947 0.74947 1.00000
  In2 In 0.25053 0.25053 0.25053 1.00000
  Au1 Au 0.37401 0.37401 0.37401 1.00000
  Au2 Au 0.87622 0.87622 0.87622 1.00000
  Au3 Au 0.12378 0.12378 0.12378 1.00000
  Au4 Au 0.62599 0.62599 0.62599 1.00000
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