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NaCe3Cl8

Alexandria ALEX

Alex-ID: agm006004263 · Space group: R-3m (#166)

Basic Information

Formula
NaCe3Cl8
Alex-ID
agm006004263
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
391.54
ų
Cell a
8.0675
Å
Cell b
8.0675
Å
Cell c
8.3636
Å
α angle
61.16
°
β angle
61.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe3Cl8
Na
1.00 · 8.3%
Ce
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-2.3787
eV/atom
Corrected total energy
-57.6959
eV
Raw total energy
-57.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1223
Total magnetisation
5.0017
μB

Additional Information

Prototype ID

AB3C8_22_spg166

Decomposition

Na4Ce2Cl9 Ce2Cl5 Ce

Computed at

2023-09-08 12:10:05.884824

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: agm006004263).

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 agm006004263
data_agm006004263
_cell_length_a     8.06754
_cell_length_b     8.06754
_cell_length_c     8.36357
_cell_angle_alpha  61.16412
_cell_angle_beta   61.16411
_cell_angle_gamma  59.99998
_cell_volume       391.54377
_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 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.74806 0.74806 0.75583 1.00000
  Cl2 Cl 0.25194 0.25194 0.24417 1.00000
  Cl3 Cl 0.74643 0.74643 0.23981 1.00000
  Cl4 Cl 0.74643 0.26732 0.23981 1.00000
  Cl5 Cl 0.26732 0.74643 0.23981 1.00000
  Cl6 Cl 0.73268 0.25357 0.76019 1.00000
  Cl7 Cl 0.25357 0.73268 0.76019 1.00000
  Cl8 Cl 0.25357 0.25357 0.76019 1.00000
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