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Ba4AgH

Alexandria ALEX

Alex-ID: agm005755192 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba4AgH
Alex-ID
agm005755192
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
568.69
ų
Cell a
7.9012
Å
Cell b
11.0301
Å
Cell c
9.4616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AgH
Ba
8.00 · 66.7%
Ag
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-30.0101
eV
Raw total energy
-30.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.4397
Total magnetisation
0.4286
μB

Additional Information

Prototype ID

ABC4_2463_spg63

Decomposition

Ba3Ag2 Ba BaH2

Computed at

2023-07-10 18:36:20.735228

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: agm005755192).

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 agm005755192
data_agm005755192
_cell_length_a     7.90117
_cell_length_b     11.03010
_cell_length_c     9.46159
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  136.39628
_cell_volume       568.68860
_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
  Ba1 Ba 0.61792 0.79143 0.75000 1.00000
  Ba2 Ba 0.38208 0.20857 0.25000 1.00000
  Ba3 Ba 0.39469 0.23485 0.75000 1.00000
  Ba4 Ba 0.60531 0.76515 0.25000 1.00000
  Ba5 Ba 0.05973 0.74485 0.01647 1.00000
  Ba6 Ba 0.94027 0.25515 0.51647 1.00000
  Ba7 Ba 0.05973 0.74485 0.48353 1.00000
  Ba8 Ba 0.94027 0.25515 0.98353 1.00000
  Ag1 Ag 0.00814 0.51870 0.75000 1.00000
  Ag2 Ag 0.99186 0.48130 0.25000 1.00000
  H1 H 0.97617 0.13821 0.75000 1.00000
  H2 H 0.02383 0.86179 0.25000 1.00000
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