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Na4Ag3H6Br

Alexandria ALEX

Alex-ID: agm079353676 · Space group: P1 (#1)

Basic Information

Formula
Na4Ag3H6Br
Alex-ID
agm079353676
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.44
ų
Cell a
6.4535
Å
Cell b
6.1316
Å
Cell c
6.2309
Å
α angle
99.85
°
β angle
101.32
°
γ angle
100.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ag3H6Br
Na
4.00 · 28.6%
Ag
3.00 · 21.4%
H
6.00 · 42.9%
Br
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-38.9493
eV
Raw total energy
-38.9493
eV

Electronic Structure

Indirect band gap
2.3809
eV
Direct band gap
2.6498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D6_3_spg229

Decomposition

NaH6Br NaBr NaH Ag

Computed at

2025-05-27 03:46:25

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: agm079353676).

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 agm079353676
data_agm079353676
_cell_length_a     6.45348
_cell_length_b     6.13165
_cell_length_c     6.23091
_cell_angle_alpha  99.84508
_cell_angle_beta   101.32227
_cell_angle_gamma  100.23641
_cell_volume       232.43542
_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 0.06457 0.98305 0.19048 1.00000
  Na2 Na 0.58005 0.93927 0.72823 1.00000
  Na3 Na 0.42457 0.57764 0.15621 1.00000
  Na4 Na 0.03817 0.54391 0.62860 1.00000
  Ag1 Ag 0.84034 0.46044 0.03458 1.00000
  Ag2 Ag 0.47769 0.38395 0.59538 1.00000
  Ag3 Ag 0.63530 0.12651 0.25230 1.00000
  H1 H 0.08580 0.62125 0.01599 1.00000
  H2 H 0.56763 0.32610 0.87086 1.00000
  H3 H 0.36546 0.60900 0.52134 1.00000
  H4 H 0.41960 0.09269 0.39966 1.00000
  H5 H 0.78715 0.42148 0.31360 1.00000
  H6 H 0.67700 0.87808 0.09508 1.00000
  Br1 Br 0.03664 0.03664 0.69768 1.00000
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