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Hf(Ag4Se3)2

Alexandria ALEX

Alex-ID: agm072320862 · Space group: P-1 (#2)

Basic Information

Formula
Hf(Ag4Se3)2
Alex-ID
agm072320862
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
339.20
ų
Cell a
7.8114
Å
Cell b
7.7491
Å
Cell c
7.5733
Å
α angle
114.09
°
β angle
81.57
°
γ angle
125.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ag4Se3)2
Hf
1.00 · 6.7%
Ag
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.2509
eV/atom
Corrected total energy
-57.4711
eV
Raw total energy
-57.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0874
eV
DOS at Fermi level
2.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

Ag2Se HfSe2

Computed at

2024-10-07 08:37:27.523595

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: agm072320862).

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 agm072320862
data_agm072320862
_cell_length_a     7.81138
_cell_length_b     7.74905
_cell_length_c     7.57325
_cell_angle_alpha  114.09121
_cell_angle_beta   81.57480
_cell_angle_gamma  125.27365
_cell_volume       339.19720
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.30309 0.59205 0.68037 1.00000
  Ag2 Ag 0.69691 0.40795 0.31963 1.00000
  Ag3 Ag 0.67760 0.08095 0.89387 1.00000
  Ag4 Ag 0.33911 0.53905 0.02474 1.00000
  Ag5 Ag 0.16862 0.66945 0.38550 1.00000
  Ag6 Ag 0.32240 0.91905 0.10613 1.00000
  Ag7 Ag 0.66089 0.46095 0.97526 1.00000
  Ag8 Ag 0.83138 0.33055 0.61450 1.00000
  Se1 Se 0.69486 0.02454 0.22794 1.00000
  Se2 Se 0.69256 0.61852 0.71780 1.00000
  Se3 Se 0.02662 0.19351 0.74192 1.00000
  Se4 Se 0.30514 0.97546 0.77206 1.00000
  Se5 Se 0.30744 0.38148 0.28220 1.00000
  Se6 Se 0.97338 0.80649 0.25808 1.00000
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