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Hf2NiAgF11

Alexandria ALEX

Alex-ID: agm021574367 · Space group: C2/m (#12)

Basic Information

Formula
Hf2NiAgF11
Alex-ID
agm021574367
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.94
ų
Cell a
5.7623
Å
Cell b
5.7623
Å
Cell c
7.7558
Å
α angle
69.92
°
β angle
69.92
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NiAgF11
Hf
2.00 · 13.3%
Ni
1.00 · 6.7%
Ag
1.00 · 6.7%
F
11.00 · 73.3%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-3.3866
eV/atom
Corrected total energy
-94.9664
eV
Raw total energy
-92.8024
eV

Electronic Structure

Indirect band gap
2.7382
eV
Direct band gap
2.7418
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9935
μB

Additional Information

Prototype ID

ABC2D11_1_spg8

Decomposition

HfNiF6 HfAg2F6 HfF4

Computed at

2024-11-07 07:53:25.248459

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: agm021574367).

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 agm021574367
data_agm021574367
_cell_length_a     5.76230
_cell_length_b     5.76230
_cell_length_c     7.75578
_cell_angle_alpha  69.91681
_cell_angle_beta   69.91681
_cell_angle_gamma  73.30889
_cell_volume       222.93523
_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 0.48369 0.48369 0.24365 1.00000
  Hf2 Hf 0.51631 0.51631 0.75635 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.23652 0.81429 0.67809 1.00000
  F2 F 0.18571 0.76348 0.32191 1.00000
  F3 F 0.76348 0.18571 0.32191 1.00000
  F4 F 0.81429 0.23652 0.67809 1.00000
  F5 F 0.50000 0.50000 0.50000 1.00000
  F6 F 0.66421 0.33579 0.00000 1.00000
  F7 F 0.33579 0.66421 0.00000 1.00000
  F8 F 0.24194 0.24194 0.34788 1.00000
  F9 F 0.75806 0.75806 0.65212 1.00000
  F10 F 0.28369 0.28369 0.88024 1.00000
  F11 F 0.71631 0.71631 0.11976 1.00000
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