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Na4Hf3FeSe8

Alexandria ALEX

Alex-ID: agm004722397 · Space group: R-3m (#166)

Basic Information

Formula
Na4Hf3FeSe8
Alex-ID
agm004722397
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.18
ų
Cell a
7.6783
Å
Cell b
8.3337
Å
Cell c
7.6792
Å
α angle
117.47
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Hf3FeSe8
Na
4.00 · 25.0%
Hf
3.00 · 18.8%
Fe
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.1087
eV/atom
Corrected total energy
-89.2630
eV
Raw total energy
-89.2630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.1694
Total magnetisation
3.4575
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na2HfSe3 HfSe2 Fe

Computed at

2023-02-04 19:13:35.901255

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: agm004722397).

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 agm004722397
data_agm004722397
_cell_length_a     7.67830
_cell_length_b     8.33370
_cell_length_c     7.67920
_cell_angle_alpha  117.46943
_cell_angle_beta   119.99609
_cell_angle_gamma  90.00000
_cell_volume       360.18104
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.23763 0.71700 0.97960 1.00000
  Se2 Se 0.23778 0.71711 0.47556 1.00000
  Se3 Se 0.25871 0.27641 0.51743 1.00000
  Se4 Se 0.74197 0.71700 0.97960 1.00000
  Se5 Se 0.25803 0.28300 0.02040 1.00000
  Se6 Se 0.74129 0.72359 0.48257 1.00000
  Se7 Se 0.76222 0.28289 0.52444 1.00000
  Se8 Se 0.76237 0.28300 0.02040 1.00000
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