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HfAg2Se3

Alexandria ALEX

Alex-ID: agm005756559 · Space group: C2/m (#12)

Basic Information

Formula
HfAg2Se3
Alex-ID
agm005756559
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.76
ų
Cell a
6.9416
Å
Cell b
6.9417
Å
Cell c
7.0942
Å
α angle
94.68
°
β angle
94.68
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAg2Se3
Hf
2.00 · 16.7%
Ag
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.6160
eV/atom
Corrected total energy
-59.6475
eV
Raw total energy
-59.6475
eV

Electronic Structure

Indirect band gap
0.7815
eV
Direct band gap
1.1489
eV
DOS at Fermi level
-0.0230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2977_spg12

Decomposition

Ag2Se HfSe2

Computed at

2023-08-24 21:00:43.859294

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: agm005756559).

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 agm005756559
data_agm005756559
_cell_length_a     6.94163
_cell_length_b     6.94172
_cell_length_c     7.09420
_cell_angle_alpha  94.68302
_cell_angle_beta   94.67846
_cell_angle_gamma  120.74913
_cell_volume       289.75781
_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 0.99491 0.00511 0.99999 1.00000
  Hf2 Hf 0.67135 0.32865 0.00003 1.00000
  Ag1 Ag 0.83358 0.16639 0.49999 1.00000
  Ag2 Ag 0.33338 0.66658 0.99997 1.00000
  Ag3 Ag 0.07634 0.92363 0.50003 1.00000
  Ag4 Ag 0.59096 0.40908 0.49995 1.00000
  Se1 Se 0.64385 0.97745 0.78151 1.00000
  Se2 Se 0.02256 0.35615 0.21850 1.00000
  Se3 Se 0.95038 0.63385 0.78562 1.00000
  Se4 Se 0.30025 0.28368 0.78540 1.00000
  Se5 Se 0.36614 0.04962 0.21439 1.00000
  Se6 Se 0.71633 0.69978 0.21462 1.00000
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