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Hf6Ag2N

Alexandria ALEX

Alex-ID: agm003494538 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6Ag2N
Alex-ID
agm003494538
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
348.60
ų
Cell a
5.8447
Å
Cell b
6.1903
Å
Cell c
9.6524
Å
α angle
90.00
°
β angle
93.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Ag2N
Hf
12.00 · 66.7%
Ag
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-152.8297
eV
Raw total energy
-152.8297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Hf3N2 Hf3N Hf2Ag

Computed at

2022-03-10 08:48:04.474091

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: agm003494538).

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 agm003494538
data_agm003494538
_cell_length_a     5.84472
_cell_length_b     6.19026
_cell_length_c     9.65235
_cell_angle_alpha  90.00000
_cell_angle_beta   93.42820
_cell_angle_gamma  90.00000
_cell_volume       348.60050
_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 0.87294 0.98897 0.25848 1.00000
  Hf2 Hf 0.83512 0.68790 0.52970 1.00000
  Hf3 Hf 0.82560 0.69272 0.97449 1.00000
  Hf4 Hf 0.67440 0.19272 0.52551 1.00000
  Hf5 Hf 0.66488 0.18790 0.97030 1.00000
  Hf6 Hf 0.62706 0.48897 0.24152 1.00000
  Hf7 Hf 0.12706 0.01103 0.74152 1.00000
  Hf8 Hf 0.16488 0.31210 0.47030 1.00000
  Hf9 Hf 0.17440 0.30728 0.02551 1.00000
  Hf10 Hf 0.32560 0.80728 0.47449 1.00000
  Hf11 Hf 0.33512 0.81210 0.02970 1.00000
  Hf12 Hf 0.37294 0.51103 0.75848 1.00000
  Ag1 Ag 0.89376 0.40653 0.75496 1.00000
  Ag2 Ag 0.60624 0.90653 0.74504 1.00000
  Ag3 Ag 0.39376 0.09347 0.25496 1.00000
  Ag4 Ag 0.10624 0.59347 0.24504 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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