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NbCd(H4Au)2

Alexandria ALEX

Alex-ID: agm007170233 · Space group: P-1 (#2)

Basic Information

Formula
NbCd(H4Au)2
Alex-ID
agm007170233
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.26
ų
Cell a
5.5295
Å
Cell b
4.9135
Å
Cell c
6.6427
Å
α angle
100.13
°
β angle
54.88
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCd(H4Au)2
Nb
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.0858
eV/atom
Corrected total energy
-42.4368
eV
Raw total energy
-42.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1112_spg2

Decomposition

CdAu NbH2 H6Au

Computed at

2024-01-28 17:04:14.901898

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: agm007170233).

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 agm007170233
data_agm007170233
_cell_length_a     5.52949
_cell_length_b     4.91353
_cell_length_c     6.64266
_cell_angle_alpha  100.13234
_cell_angle_beta   54.88462
_cell_angle_gamma  103.67322
_cell_volume       143.26378
_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
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48579 0.27811 0.76566 1.00000
  H2 H 0.51546 0.16055 0.23449 1.00000
  H3 H 0.51421 0.72189 0.23434 1.00000
  H4 H 0.12788 0.15797 0.64641 1.00000
  H5 H 0.87212 0.84203 0.35359 1.00000
  H6 H 0.12201 0.71279 0.65160 1.00000
  H7 H 0.87799 0.28721 0.34840 1.00000
  H8 H 0.48454 0.83945 0.76551 1.00000
  Au1 Au 0.71496 0.57576 0.57423 1.00000
  Au2 Au 0.28504 0.42424 0.42577 1.00000
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