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NaNb2Se4Cl10O

Alexandria ALEX

Alex-ID: agm011229613 · Space group: P1 (#1)

Basic Information

Formula
NaNb2Se4Cl10O
Alex-ID
agm011229613
Elements
5
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
592.50
ų
Cell a
7.1366
Å
Cell b
9.3179
Å
Cell c
11.1737
Å
α angle
89.47
°
β angle
117.01
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2Se4Cl10O
Na
1.00 · 5.6%
Nb
2.00 · 11.1%
Se
4.00 · 22.2%
Cl
10.00 · 55.6%
O
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-1.4360
eV/atom
Corrected total energy
-78.7649
eV
Raw total energy
-78.0626
eV

Electronic Structure

Indirect band gap
0.2409
eV
Direct band gap
0.2409
eV
DOS at Fermi level
2.6614
Total magnetisation
1.1901
μB

Additional Information

Prototype ID

ABC2D4E10_76_spg1

Decomposition

NaNbCl6 Nb2Se17Cl12 NbCl3O SeCl4 NaCl

Computed at

2024-03-07 20:44:42.545253

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: agm011229613).

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 agm011229613
data_agm011229613
_cell_length_a     7.13658
_cell_length_b     9.31790
_cell_length_c     11.17371
_cell_angle_alpha  89.47117
_cell_angle_beta   117.00723
_cell_angle_gamma  113.67244
_cell_volume       592.49828
_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 0.17816 0.94513 0.42660 1.00000
  Nb1 Nb 0.45031 0.37879 0.65065 1.00000
  Nb2 Nb 0.57581 0.60468 0.38544 1.00000
  Se1 Se 0.94757 0.07109 0.11433 1.00000
  Se2 Se 0.86150 0.81552 0.00738 1.00000
  Se3 Se 0.15004 0.19778 0.99455 1.00000
  Se4 Se 0.05089 0.94262 0.88139 1.00000
  Cl1 Cl 0.70297 0.77423 0.22905 1.00000
  Cl2 Cl 0.84820 0.55822 0.82181 1.00000
  Cl3 Cl 0.45066 0.80023 0.41621 1.00000
  Cl4 Cl 0.69297 0.42691 0.32987 1.00000
  Cl5 Cl 0.18889 0.45996 0.18851 1.00000
  Cl6 Cl 0.96739 0.77201 0.56894 1.00000
  Cl7 Cl 0.30880 0.54276 0.69889 1.00000
  Cl8 Cl 0.06584 0.19374 0.47737 1.00000
  Cl9 Cl 0.60488 0.21183 0.60247 1.00000
  Cl10 Cl 0.41260 0.23104 0.82456 1.00000
  O1 O 0.49993 0.49489 0.51054 1.00000
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