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Na3AgH5

Alexandria ALEX

Alex-ID: agm097124384 · Space group: P1 (#1)

Basic Information

Formula
Na3AgH5
Alex-ID
agm097124384
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.26
ų
Cell a
5.6470
Å
Cell b
6.1456
Å
Cell c
8.7128
Å
α angle
115.08
°
β angle
105.59
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AgH5
Na
6.00 · 33.3%
Ag
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.1510
eV/atom
Corrected total energy
-48.7329
eV
Raw total energy
-48.7329
eV

Electronic Structure

Indirect band gap
2.6371
eV
Direct band gap
3.0497
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1815_spg1

Decomposition

NaH7 Ag NaH

Computed at

2025-05-28 01:59:02

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: agm097124384).

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 agm097124384
data_agm097124384
_cell_length_a     5.64700
_cell_length_b     6.14562
_cell_length_c     8.71283
_cell_angle_alpha  115.07624
_cell_angle_beta   105.58967
_cell_angle_gamma  90.38331
_cell_volume       261.26479
_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 0.30691 0.72049 0.23355 1.00000
  Na2 Na 0.14011 0.38194 0.74622 1.00000
  Na3 Na 0.57092 0.65751 0.61515 1.00000
  Na4 Na 0.94788 0.17370 0.32472 1.00000
  Na5 Na 0.25352 0.05954 0.00835 1.00000
  Na6 Na 0.75084 0.53124 0.03773 1.00000
  Ag1 Ag 0.57861 0.14103 0.53648 1.00000
  Ag2 Ag 0.04179 0.77769 0.51290 1.00000
  H1 H 0.73072 0.01522 0.94058 1.00000
  H2 H 0.64997 0.06532 0.88055 1.00000
  H3 H 0.35707 0.41390 0.00618 1.00000
  H4 H 0.98952 0.86308 0.08108 1.00000
  H5 H 0.02439 0.51843 0.29471 1.00000
  H6 H 0.71939 0.40084 0.74244 1.00000
  H7 H 0.19245 0.73433 0.71037 1.00000
  H8 H 0.52321 0.15565 0.32114 1.00000
  H9 H 0.71832 0.84982 0.48455 1.00000
  H10 H 0.24717 0.04026 0.52330 1.00000
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