Navigation

HEAS Data Platform · Materials Science Database

NaAg2H3

Alexandria ALEX

Alex-ID: agm081908438 · Space group: P2_1/m (#11)

Basic Information

Formula
NaAg2H3
Alex-ID
agm081908438
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
151.95
ų
Cell a
5.7472
Å
Cell b
3.1725
Å
Cell c
8.4424
Å
α angle
90.00
°
β angle
99.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg2H3
Na
2.00 · 16.7%
Ag
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.0178
eV/atom
Corrected total energy
-33.6954
eV
Raw total energy
-33.6954
eV

Electronic Structure

Indirect band gap
0.5713
eV
Direct band gap
1.4132
eV
DOS at Fermi level
-0.0443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_375_spg11

Decomposition

NaH7 Ag NaH

Computed at

2025-05-26 21:20:13

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: agm081908438).

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 agm081908438
data_agm081908438
_cell_length_a     5.74716
_cell_length_b     3.17247
_cell_length_c     8.44245
_cell_angle_alpha  90.00000
_cell_angle_beta   99.19879
_cell_angle_gamma  90.00000
_cell_volume       151.94904
_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 0.81523 0.75000 0.63907 1.00000
  Na2 Na 0.18477 0.25000 0.36093 1.00000
  Ag1 Ag 0.68105 0.75000 0.27134 1.00000
  Ag2 Ag 0.31895 0.25000 0.72866 1.00000
  Ag3 Ag 0.76522 0.25000 0.97825 1.00000
  Ag4 Ag 0.23478 0.75000 0.02175 1.00000
  H1 H 0.13348 0.25000 0.89775 1.00000
  H2 H 0.86652 0.75000 0.10225 1.00000
  H3 H 0.76872 0.25000 0.39934 1.00000
  H4 H 0.23128 0.75000 0.60066 1.00000
  H5 H 0.35482 0.75000 0.23768 1.00000
  H6 H 0.64518 0.25000 0.76232 1.00000
Get direct link