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KBa2Ag2H7

Alexandria ALEX

Alex-ID: agm097058833 · Space group: I4/mmm (#139)

Basic Information

Formula
KBa2Ag2H7
Alex-ID
agm097058833
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.82
ų
Cell a
3.9779
Å
Cell b
3.9779
Å
Cell c
12.2609
Å
α angle
80.65
°
β angle
99.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Ag2H7
K
1.00 · 8.3%
Ba
2.00 · 16.7%
Ag
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.3040
eV/atom
Corrected total energy
-36.9758
eV
Raw total energy
-36.9757
eV

Electronic Structure

Indirect band gap
0.4146
eV
Direct band gap
1.6610
eV
DOS at Fermi level
0.0427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

K2AgH3 KH7 BaH2 Ag

Computed at

2025-05-27 05:50:06

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: agm097058833).

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 agm097058833
data_agm097058833
_cell_length_a     3.97787
_cell_length_b     3.97787
_cell_length_c     12.26093
_cell_angle_alpha  80.65304
_cell_angle_beta   99.34696
_cell_angle_gamma  89.99909
_cell_volume       188.82316
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.82357 0.17643 0.14942 1.00000
  Ba2 Ba 0.17643 0.82357 0.85058 1.00000
  Ag1 Ag 0.41859 0.58142 0.33891 1.00000
  Ag2 Ag 0.58141 0.41858 0.66109 1.00000
  H1 H 0.39697 0.10272 0.29681 1.00000
  H2 H 0.60303 0.89728 0.70319 1.00000
  H3 H 0.10272 0.39697 0.70319 1.00000
  H4 H 0.89728 0.60303 0.29681 1.00000
  H5 H 0.29043 0.70957 0.08320 1.00000
  H6 H 0.70957 0.29043 0.91680 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
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