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Na2HoH8Au

Alexandria ALEX

Alex-ID: agm007430129 · Space group: P2/m (#10)

Basic Information

Formula
Na2HoH8Au
Alex-ID
agm007430129
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
121.31
ų
Cell a
4.2793
Å
Cell b
4.3945
Å
Cell c
6.5588
Å
α angle
79.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoH8Au
Na
2.00 · 16.7%
Ho
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-38.4076
eV
Raw total energy
-38.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3657
eV
DOS at Fermi level
1.9246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

NaH2Au NaH7 HoH3 NaH

Computed at

2024-02-09 09:06:34

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: agm007430129).

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 agm007430129
data_agm007430129
_cell_length_a     4.27929
_cell_length_b     4.39448
_cell_length_c     6.55882
_cell_angle_alpha  79.58289
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.30743
_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 0.58210 0.23149 1.00000
  Na2 Na 0.50000 0.41790 0.76851 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.44794 0.66773 1.00000
  H2 H 0.26373 0.10419 0.16209 1.00000
  H3 H 0.26373 0.89581 0.83791 1.00000
  H4 H 0.00000 0.55206 0.33227 1.00000
  H5 H 0.73627 0.89581 0.83791 1.00000
  H6 H 0.73627 0.10419 0.16209 1.00000
  H7 H 0.50000 0.21112 0.48869 1.00000
  H8 H 0.50000 0.78888 0.51131 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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