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Na3Ce3HfSe8

Alexandria ALEX

Alex-ID: agm056996444 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3Ce3HfSe8
Alex-ID
agm056996444
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.28
ų
Cell a
8.5519
Å
Cell b
8.5519
Å
Cell c
8.5519
Å
α angle
58.91
°
β angle
58.91
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ce3HfSe8
Na
3.00 · 20.0%
Ce
3.00 · 20.0%
Hf
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.5527
eV/atom
Corrected total energy
-82.9270
eV
Raw total energy
-82.9270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4380
Total magnetisation
3.0219
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

NaCeSe2 Ce2Se3 Na2HfSe3

Computed at

2025-01-18 13:01:30

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: agm056996444).

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 agm056996444
data_agm056996444
_cell_length_a     8.55194
_cell_length_b     8.55194
_cell_length_c     8.55194
_cell_angle_alpha  58.91164
_cell_angle_beta   58.91164
_cell_angle_gamma  58.91164
_cell_volume       431.27668
_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 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75370 0.75370 0.75370 1.00000
  Se2 Se 0.24630 0.24630 0.24630 1.00000
  Se3 Se 0.27278 0.27278 0.73368 1.00000
  Se4 Se 0.72722 0.72722 0.26632 1.00000
  Se5 Se 0.73368 0.27278 0.27278 1.00000
  Se6 Se 0.26632 0.72722 0.72722 1.00000
  Se7 Se 0.27278 0.73368 0.27278 1.00000
  Se8 Se 0.72722 0.26632 0.72722 1.00000
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