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Y2Nb(H4Au)3

Alexandria ALEX

Alex-ID: agm006649271 · Space group: C2/m (#12)

Basic Information

Formula
Y2Nb(H4Au)3
Alex-ID
agm006649271
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.64
ų
Cell a
6.1573
Å
Cell b
6.1573
Å
Cell c
7.7074
Å
α angle
53.47
°
β angle
53.47
°
γ angle
53.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Nb(H4Au)3
Y
2.00 · 11.1%
Nb
1.00 · 5.6%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.2293
eV/atom
Corrected total energy
-75.8318
eV
Raw total energy
-75.8318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2257
eV
DOS at Fermi level
2.2485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_511_spg1

Decomposition

YH3 YAu4 NbH2 H6Au

Computed at

2024-10-22 07:20:45.765556

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: agm006649271).

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 agm006649271
data_agm006649271
_cell_length_a     6.15733
_cell_length_b     6.15733
_cell_length_c     7.70742
_cell_angle_alpha  53.47466
_cell_angle_beta   53.47466
_cell_angle_gamma  53.82056
_cell_volume       175.63586
_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
  Y1 Y 0.61763 0.61763 0.16656 1.00000
  Y2 Y 0.38237 0.38237 0.83344 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97672 0.37494 0.92887 1.00000
  H2 H 0.90133 0.90133 0.79704 1.00000
  H3 H 0.37494 0.97672 0.92887 1.00000
  H4 H 0.78958 0.36208 0.79937 1.00000
  H5 H 0.63792 0.21042 0.20063 1.00000
  H6 H 0.31472 0.68528 0.50000 1.00000
  H7 H 0.02328 0.62506 0.07113 1.00000
  H8 H 0.09867 0.09867 0.20296 1.00000
  H9 H 0.62506 0.02328 0.07113 1.00000
  H10 H 0.21042 0.63792 0.20063 1.00000
  H11 H 0.36208 0.78958 0.79937 1.00000
  H12 H 0.68528 0.31472 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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