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NaAgH4

Alexandria ALEX

Alex-ID: agm075414530 · Space group: P-1 (#2)

Basic Information

Formula
NaAgH4
Alex-ID
agm075414530
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.65
ų
Cell a
4.0825
Å
Cell b
4.6536
Å
Cell c
4.2618
Å
α angle
105.67
°
β angle
78.80
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgH4
Na
1.00 · 16.7%
Ag
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
0.1181
eV/atom
Corrected total energy
-16.4209
eV
Raw total energy
-16.4209
eV

Electronic Structure

Indirect band gap
1.8398
eV
Direct band gap
2.8555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_394_spg2

Decomposition

NaH7 Ag NaH

Computed at

2025-06-11 18:17:56

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: agm075414530).

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 agm075414530
data_agm075414530
_cell_length_a     4.08246
_cell_length_b     4.65357
_cell_length_c     4.26177
_cell_angle_alpha  105.67275
_cell_angle_beta   78.80008
_cell_angle_gamma  104.91570
_cell_volume       74.64854
_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 0.33336 0.49999 0.50003 1.00000
  Ag1 Ag 0.83332 0.00002 0.99997 1.00000
  H1 H 0.19966 0.24287 0.93572 1.00000
  H2 H 0.46700 0.75713 0.06425 1.00000
  H3 H 0.75547 0.21581 0.37114 1.00000
  H4 H 0.91118 0.78418 0.62889 1.00000
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