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Hf2AgH5

Alexandria ALEX

Alex-ID: agm011715328 · Space group: I4mm (#107)

Basic Information

Formula
Hf2AgH5
Alex-ID
agm011715328
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
84.31
ų
Cell a
5.3578
Å
Cell b
5.3578
Å
Cell c
5.3578
Å
α angle
131.57
°
β angle
131.57
°
γ angle
70.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AgH5
Hf
2.00 · 25.0%
Ag
1.00 · 12.5%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-40.0815
eV
Raw total energy
-40.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
2.7524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_900_spg8

Decomposition

Hf4H15 HfH2 Ag

Computed at

2024-03-15 10:29:40

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: agm011715328).

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 agm011715328
data_agm011715328
_cell_length_a     5.35775
_cell_length_b     5.35775
_cell_length_c     5.35775
_cell_angle_alpha  131.56675
_cell_angle_beta   131.56675
_cell_angle_gamma  70.91417
_cell_volume       84.31234
_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
  Hf1 Hf 0.18669 0.68669 0.50000 1.00000
  Hf2 Hf 0.68669 0.18669 0.50000 1.00000
  Ag1 Ag 0.40959 0.40959 0.00000 1.00000
  H1 H 0.81490 0.81490 0.53190 1.00000
  H2 H 0.81490 0.28300 0.00000 1.00000
  H3 H 0.28300 0.81490 0.00000 1.00000
  H4 H 0.28300 0.28300 0.46810 1.00000
  H5 H 0.74421 0.74421 0.00000 1.00000
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