Navigation

HEAS Data Platform · Materials Science Database

HfCu2AgH8

Alexandria ALEX

Alex-ID: agm007573005 · Space group: P-1 (#2)

Basic Information

Formula
HfCu2AgH8
Alex-ID
agm007573005
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.26
ų
Cell a
5.0550
Å
Cell b
4.8778
Å
Cell c
4.7636
Å
α angle
107.44
°
β angle
80.13
°
γ angle
100.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu2AgH8
Hf
1.00 · 8.3%
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-46.5532
eV
Raw total energy
-46.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_238_spg1

Decomposition

CuH4 Hf4H15 Ag Cu

Computed at

2025-06-11 21:50:24

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: agm007573005).

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 agm007573005
data_agm007573005
_cell_length_a     5.05497
_cell_length_b     4.87784
_cell_length_c     4.76362
_cell_angle_alpha  107.44263
_cell_angle_beta   80.12720
_cell_angle_gamma  100.72880
_cell_volume       109.25714
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.39340 0.57863 0.82344 1.00000
  Cu2 Cu 0.60660 0.42137 0.17656 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80070 0.75430 0.27605 1.00000
  H2 H 0.65873 0.36625 0.79193 1.00000
  H3 H 0.19930 0.24570 0.72395 1.00000
  H4 H 0.34127 0.63375 0.20807 1.00000
  H5 H 0.65195 0.83740 0.76939 1.00000
  H6 H 0.34805 0.16260 0.23061 1.00000
  H7 H 0.19679 0.73368 0.68462 1.00000
  H8 H 0.80321 0.26632 0.31538 1.00000
Get direct link