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NaZr2Se4Cl10O

Alexandria ALEX

Alex-ID: agm010220686 · Space group: P1 (#1)

Basic Information

Formula
NaZr2Se4Cl10O
Alex-ID
agm010220686
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
599.52
ų
Cell a
7.4258
Å
Cell b
7.8238
Å
Cell c
10.8981
Å
α angle
78.05
°
β angle
80.78
°
γ angle
77.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr2Se4Cl10O
Na
1.00 · 5.6%
Zr
2.00 · 11.1%
Se
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-1.6136
eV/atom
Corrected total energy
-78.9187
eV
Raw total energy
-78.2164
eV

Electronic Structure

Indirect band gap
0.5077
eV
Direct band gap
0.5489
eV
DOS at Fermi level
0.0367
Total magnetisation
1.0251
μB

Additional Information

Prototype ID

ABC2D4E10_32_spg1

Decomposition

Zr(SeCl6)2 Zr(Se2Cl3)2 Na2ZrCl6 SeCl4 ZrO2

Computed at

2024-05-15 15:36:20.011162

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: agm010220686).

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 agm010220686
data_agm010220686
_cell_length_a     7.42578
_cell_length_b     7.82382
_cell_length_c     10.89807
_cell_angle_alpha  78.05195
_cell_angle_beta   80.77808
_cell_angle_gamma  77.12054
_cell_volume       599.51641
_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 0.11202 0.54895 0.39273 1.00000
  Zr1 Zr 0.42676 0.48875 0.68282 1.00000
  Zr2 Zr 0.60973 0.55030 0.32131 1.00000
  Se1 Se 0.83924 0.87493 0.94782 1.00000
  Se2 Se 0.19348 0.06106 0.00935 1.00000
  Se3 Se 0.98002 0.16098 0.85653 1.00000
  Se4 Se 0.08688 0.78384 0.07057 1.00000
  Cl1 Cl 0.28712 0.40384 0.91416 1.00000
  Cl2 Cl 0.56010 0.71290 0.72575 1.00000
  Cl3 Cl 0.63010 0.19642 0.71190 1.00000
  Cl4 Cl 0.10137 0.58546 0.64053 1.00000
  Cl5 Cl 0.78341 0.78707 0.32787 1.00000
  Cl6 Cl 0.14412 0.08958 0.68115 1.00000
  Cl7 Cl 0.89460 0.32363 0.34527 1.00000
  Cl8 Cl 0.33624 0.80927 0.25695 1.00000
  Cl9 Cl 0.43279 0.35673 0.25970 1.00000
  Cl10 Cl 0.73880 0.59643 0.05851 1.00000
  O1 O 0.50035 0.51986 0.49709 1.00000
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