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HfAg(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875850 · Space group: C2/m (#12)

Basic Information

Formula
HfAg(H4Ir)2
Alex-ID
agm004875850
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.45
ų
Cell a
3.9961
Å
Cell b
4.7761
Å
Cell c
6.5447
Å
α angle
59.92
°
β angle
72.22
°
γ angle
65.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAg(H4Ir)2
Hf
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-56.5314
eV
Raw total energy
-56.5314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_697_spg12

Decomposition

HfH3Ir Hf2HIr6 H2 Ag

Computed at

2023-01-01 22:26:58.946935

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: agm004875850).

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 agm004875850
data_agm004875850
_cell_length_a     3.99611
_cell_length_b     4.77614
_cell_length_c     6.54469
_cell_angle_alpha  59.92167
_cell_angle_beta   72.22413
_cell_angle_gamma  65.27011
_cell_volume       97.44891
_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 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91385 0.56040 0.61191 1.00000
  H2 H 0.69982 0.46904 0.13133 1.00000
  H3 H 0.08615 0.43960 0.38809 1.00000
  H4 H 0.30018 0.53096 0.86867 1.00000
  H5 H 0.60658 0.97963 0.33900 1.00000
  H6 H 0.39342 0.02037 0.66100 1.00000
  H7 H 0.07479 0.97963 0.33900 1.00000
  H8 H 0.92521 0.02037 0.66100 1.00000
  Ir1 Ir 0.26946 0.28019 0.18089 1.00000
  Ir2 Ir 0.73054 0.71981 0.81911 1.00000
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