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NaEr(CdAu2)2

Alexandria ALEX

Alex-ID: agm004795047 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaEr(CdAu2)2
Alex-ID
agm004795047
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.08
ų
Cell a
4.8760
Å
Cell b
4.8760
Å
Cell c
8.4975
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr(CdAu2)2
Na
1.00 · 12.5%
Er
1.00 · 12.5%
Cd
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-24.4416
eV
Raw total energy
-24.4416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.5344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ErAu2 Cd3Au2 NaCd2Au NaAu2

Computed at

2023-01-26 12:38:02.022657

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: agm004795047).

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 agm004795047
data_agm004795047
_cell_length_a     4.87601
_cell_length_b     4.87601
_cell_length_c     8.49748
_cell_angle_alpha  73.32699
_cell_angle_beta   73.32699
_cell_angle_gamma  60.00000
_cell_volume       165.08371
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.74654 0.74654 0.76037 1.00000
  Cd2 Cd 0.25346 0.25346 0.23963 1.00000
  Au1 Au 0.37710 0.37710 0.86870 1.00000
  Au2 Au 0.87416 0.87416 0.37751 1.00000
  Au3 Au 0.12584 0.12584 0.62249 1.00000
  Au4 Au 0.62290 0.62290 0.13130 1.00000
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