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NaCr(H3Au)2

Alexandria ALEX

Alex-ID: agm007690850 · Space group: C2/m (#12)

Basic Information

Formula
NaCr(H3Au)2
Alex-ID
agm007690850
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.55
ų
Cell a
4.7506
Å
Cell b
4.7158
Å
Cell c
5.8534
Å
α angle
68.87
°
β angle
113.65
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr(H3Au)2
Na
1.00 · 10.0%
Cr
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-36.9822
eV
Raw total energy
-36.9822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
2.4317
Total magnetisation
2.0704
μB

Additional Information

Prototype ID

ABC2D6_2154_spg2

Decomposition

NaH6Au CrH NaAu5 H6Au

Computed at

2024-02-08 03:08:34

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: agm007690850).

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 agm007690850
data_agm007690850
_cell_length_a     4.75059
_cell_length_b     4.71581
_cell_length_c     5.85344
_cell_angle_alpha  68.86909
_cell_angle_beta   113.65070
_cell_angle_gamma  120.37098
_cell_volume       101.55212
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96470 0.66775 0.26412 1.00000
  H2 H 0.96069 0.05489 0.26400 1.00000
  H3 H 0.64347 0.94409 0.73636 1.00000
  H4 H 0.03530 0.33225 0.73588 1.00000
  H5 H 0.03931 0.94511 0.73600 1.00000
  H6 H 0.35653 0.05591 0.26364 1.00000
  Au1 Au 0.71255 0.29674 0.12794 1.00000
  Au2 Au 0.28745 0.70326 0.87206 1.00000
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