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Na2Np(TiSe3)2

Alexandria ALEX

Alex-ID: agm004580236 · Space group: C2/m (#12)

Basic Information

Formula
Na2Np(TiSe3)2
Alex-ID
agm004580236
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.88
ų
Cell a
6.6638
Å
Cell b
6.6638
Å
Cell c
7.4725
Å
α angle
98.25
°
β angle
98.25
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Np(TiSe3)2
Na
2.00 · 18.2%
Np
1.00 · 9.1%
Ti
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-1.1652
eV/atom
Corrected total energy
-65.1294
eV
Raw total energy
-65.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
12.2726
Total magnetisation
5.0068
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti3Se4 Na(TiSe2)2 Na2NpSe3 Np2Se3

Computed at

2022-06-24 04:59:51.449018

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: agm004580236).

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 agm004580236
data_agm004580236
_cell_length_a     6.66381
_cell_length_b     6.66381
_cell_length_c     7.47249
_cell_angle_alpha  98.24959
_cell_angle_beta   98.24959
_cell_angle_gamma  120.75471
_cell_volume       272.88028
_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 0.84013 0.15987 0.00000 1.00000
  Na2 Na 0.15987 0.84013 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33156 0.66844 0.50000 1.00000
  Ti2 Ti 0.66844 0.33156 0.50000 1.00000
  Se1 Se 0.71171 0.71171 0.71385 1.00000
  Se2 Se 0.06899 0.42394 0.71534 1.00000
  Se3 Se 0.28829 0.28829 0.28615 1.00000
  Se4 Se 0.42394 0.06899 0.71534 1.00000
  Se5 Se 0.93101 0.57606 0.28466 1.00000
  Se6 Se 0.57606 0.93101 0.28466 1.00000
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