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Na3YbCl6

Alexandria ALEX

Alex-ID: agm005291586 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na3YbCl6
Alex-ID
agm005291586
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
514.97
ų
Cell a
7.3266
Å
Cell b
6.9035
Å
Cell c
12.2025
Å
α angle
56.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3YbCl6
Na
6.00 · 30.0%
Yb
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-2.1642
eV/atom
Corrected total energy
-69.2958
eV
Raw total energy
-69.2958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
32.4209
Total magnetisation
2.2691
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

NaCl5 NaYb2Cl6 NaCl

Computed at

2023-05-08 06:22:30.715699

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: agm005291586).

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 agm005291586
data_agm005291586
_cell_length_a     7.32660
_cell_length_b     6.90349
_cell_length_c     12.20250
_cell_angle_alpha  56.55022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.96637
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.57660 0.28831 0.73644 1.00000
  Na4 Na 0.42340 0.71169 0.26356 1.00000
  Na5 Na 0.07660 0.71169 0.76356 1.00000
  Na6 Na 0.92340 0.28831 0.23644 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.30239 0.25782 0.91511 1.00000
  Cl2 Cl 0.69761 0.74218 0.08489 1.00000
  Cl3 Cl 0.80239 0.74218 0.58489 1.00000
  Cl4 Cl 0.19761 0.25782 0.41511 1.00000
  Cl5 Cl 0.92834 0.09523 0.76088 1.00000
  Cl6 Cl 0.07166 0.90477 0.23912 1.00000
  Cl7 Cl 0.42834 0.90477 0.73912 1.00000
  Cl8 Cl 0.57166 0.09523 0.26088 1.00000
  Cl9 Cl 0.81864 0.37882 0.93626 1.00000
  Cl10 Cl 0.18136 0.62118 0.06374 1.00000
  Cl11 Cl 0.31864 0.62118 0.56374 1.00000
  Cl12 Cl 0.68136 0.37882 0.43626 1.00000
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