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NaTb2CdAu4

Alexandria ALEX

Alex-ID: agm004795053 · Space group: R-3m (#166)

Basic Information

Formula
NaTb2CdAu4
Alex-ID
agm004795053
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.14
ų
Cell a
4.9897
Å
Cell b
4.9897
Å
Cell c
8.5747
Å
α angle
73.08
°
β angle
73.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb2CdAu4
Na
1.00 · 12.5%
Tb
2.00 · 25.0%
Cd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.6289
eV/atom
Corrected total energy
-29.6477
eV
Raw total energy
-29.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

TbAu2 Na2Au TbCdAu NaCd2

Computed at

2023-01-26 12:36:19.054221

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: agm004795053).

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 agm004795053
data_agm004795053
_cell_length_a     4.98970
_cell_length_b     4.98970
_cell_length_c     8.57472
_cell_angle_alpha  73.08493
_cell_angle_beta   73.08493
_cell_angle_gamma  60.00000
_cell_volume       174.13764
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.74762 0.74762 0.75713 1.00000
  Tb2 Tb 0.25238 0.25238 0.24287 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37610 0.37610 0.87169 1.00000
  Au2 Au 0.87409 0.87409 0.37774 1.00000
  Au3 Au 0.12591 0.12591 0.62226 1.00000
  Au4 Au 0.62390 0.62390 0.12831 1.00000
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