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NaEr(H3Au)2

Alexandria ALEX

Alex-ID: agm007706622 · Space group: C2/c (#15)

Basic Information

Formula
NaEr(H3Au)2
Alex-ID
agm007706622
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.98
ų
Cell a
6.5449
Å
Cell b
6.5449
Å
Cell c
5.8997
Å
α angle
78.68
°
β angle
101.32
°
γ angle
91.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr(H3Au)2
Na
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.2685
eV/atom
Corrected total energy
-69.1192
eV
Raw total energy
-69.1192
eV

Electronic Structure

Indirect band gap
0.9424
eV
Direct band gap
1.1481
eV
DOS at Fermi level
-0.0241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

ErAu4 ErH3 NaH6Au NaAu2

Computed at

2025-05-27 03:55:04

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: agm007706622).

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 agm007706622
data_agm007706622
_cell_length_a     6.54489
_cell_length_b     6.54489
_cell_length_c     5.89972
_cell_angle_alpha  78.68088
_cell_angle_beta   101.31912
_cell_angle_gamma  91.79092
_cell_volume       242.97526
_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 0.57789 0.57789 0.25000 1.00000
  Na2 Na 0.42211 0.42211 0.75000 1.00000
  Er1 Er 0.12164 0.12164 0.25000 1.00000
  Er2 Er 0.87836 0.87836 0.75000 1.00000
  H1 H 0.70574 0.84376 0.39409 1.00000
  H2 H 0.84376 0.70574 0.10591 1.00000
  H3 H 0.29426 0.15624 0.60591 1.00000
  H4 H 0.15624 0.29426 0.89409 1.00000
  H5 H 0.89597 0.16100 0.47599 1.00000
  H6 H 0.16100 0.89597 0.02401 1.00000
  H7 H 0.10403 0.83900 0.52401 1.00000
  H8 H 0.83900 0.10403 0.97599 1.00000
  H9 H 0.44027 0.27835 0.13795 1.00000
  H10 H 0.27835 0.44027 0.36205 1.00000
  H11 H 0.55973 0.72165 0.86205 1.00000
  H12 H 0.72165 0.55973 0.63795 1.00000
  Au1 Au 0.92521 0.40616 0.76776 1.00000
  Au2 Au 0.40616 0.92521 0.73224 1.00000
  Au3 Au 0.07479 0.59384 0.23224 1.00000
  Au4 Au 0.59384 0.07479 0.26776 1.00000
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