Na4TiSe4
Alexandria ALEXAlex-ID: agm005291475 · Space group: C2/c (#15)
Basic Information
Formula
Na4TiSe4
Alex-ID
agm005291475
Elements
3
Sites
72
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,905.55
ų
Cell a
14.5854
Å
Cell b
14.5854
Å
Cell c
21.7615
Å
α angle
57.63
°
β angle
57.63
°
γ angle
29.63
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4TiSe4
Na
32.00 · 44.4%
Ti
8.00 · 11.1%
Se
32.00 · 44.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1403
eV/atom
Corrected total energy
-299.1665
eV
Raw total energy
-299.1665
eV
Electronic Structure
Indirect band gap
1.8140
eV
Direct band gap
1.8156
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C4_46_spg15
Decomposition
Na4TiSe4
Computed at
2023-05-01 15:23:17.032242
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: agm005291475).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005291475
data_agm005291475
_cell_length_a 14.58541
_cell_length_b 14.58541
_cell_length_c 21.76147
_cell_angle_alpha 57.62872
_cell_angle_beta 57.62872
_cell_angle_gamma 29.62704
_cell_volume 1905.55209
_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 0.66017 0.66467 0.81819 1.00000
Na2 Na 0.33533 0.33983 0.68181 1.00000
Na3 Na 0.33983 0.33533 0.18181 1.00000
Na4 Na 0.66467 0.66017 0.31819 1.00000
Na5 Na 0.82787 0.85633 0.67584 1.00000
Na6 Na 0.14367 0.17213 0.82416 1.00000
Na7 Na 0.17213 0.14367 0.32416 1.00000
Na8 Na 0.85633 0.82787 0.17584 1.00000
Na9 Na 0.57654 0.12273 0.93710 1.00000
Na10 Na 0.87727 0.42346 0.56290 1.00000
Na11 Na 0.42346 0.87727 0.06290 1.00000
Na12 Na 0.12273 0.57654 0.43710 1.00000
Na13 Na 0.57345 0.79820 0.63479 1.00000
Na14 Na 0.20180 0.42655 0.86521 1.00000
Na15 Na 0.42655 0.20180 0.36521 1.00000
Na16 Na 0.79820 0.57345 0.13479 1.00000
Na17 Na 0.06451 0.59263 0.02030 1.00000
Na18 Na 0.40737 0.93549 0.47970 1.00000
Na19 Na 0.93549 0.40737 0.97970 1.00000
Na20 Na 0.59263 0.06451 0.52030 1.00000
Na21 Na 0.03209 0.11671 0.22323 1.00000
Na22 Na 0.88329 0.96791 0.27677 1.00000
Na23 Na 0.96791 0.88329 0.77677 1.00000
Na24 Na 0.11671 0.03209 0.72323 1.00000
Na25 Na 0.61153 0.46496 0.78893 1.00000
Na26 Na 0.53504 0.38847 0.71107 1.00000
Na27 Na 0.38847 0.53504 0.21107 1.00000
Na28 Na 0.46496 0.61153 0.28893 1.00000
Na29 Na 0.74325 0.16021 0.00821 1.00000
Na30 Na 0.83979 0.25675 0.49179 1.00000
Na31 Na 0.25675 0.83979 0.99179 1.00000
Na32 Na 0.16021 0.74325 0.50821 1.00000
Ti1 Ti 0.16039 0.78112 0.90204 1.00000
Ti2 Ti 0.21888 0.83961 0.59796 1.00000
Ti3 Ti 0.83961 0.21888 0.09796 1.00000
Ti4 Ti 0.78112 0.16039 0.40204 1.00000
Ti5 Ti 0.32148 0.15789 0.12856 1.00000
Ti6 Ti 0.84211 0.67852 0.37144 1.00000
Ti7 Ti 0.67852 0.84211 0.87144 1.00000
Ti8 Ti 0.15789 0.32148 0.62856 1.00000
Se1 Se 0.80318 0.33686 0.33899 1.00000
Se2 Se 0.66314 0.19682 0.16101 1.00000
Se3 Se 0.19682 0.66314 0.66101 1.00000
Se4 Se 0.33686 0.80318 0.83899 1.00000
Se5 Se 0.07826 0.85433 0.36541 1.00000
Se6 Se 0.14567 0.92174 0.13459 1.00000
Se7 Se 0.92174 0.14567 0.63459 1.00000
Se8 Se 0.85433 0.07826 0.86541 1.00000
Se9 Se 0.13604 0.71888 0.03229 1.00000
Se10 Se 0.28112 0.86396 0.46771 1.00000
Se11 Se 0.86396 0.28112 0.96771 1.00000
Se12 Se 0.71888 0.13604 0.53229 1.00000
Se13 Se 0.30029 0.54285 0.86359 1.00000
Se14 Se 0.45715 0.69971 0.63641 1.00000
Se15 Se 0.69971 0.45715 0.13641 1.00000
Se16 Se 0.54285 0.30029 0.36359 1.00000
Se17 Se 0.22428 0.25202 0.02497 1.00000
Se18 Se 0.74798 0.77572 0.47503 1.00000
Se19 Se 0.77572 0.74798 0.97503 1.00000
Se20 Se 0.25202 0.22428 0.52497 1.00000
Se21 Se 0.43400 0.05581 0.68660 1.00000
Se22 Se 0.94419 0.56600 0.81340 1.00000
Se23 Se 0.56600 0.94419 0.31340 1.00000
Se24 Se 0.05581 0.43400 0.18660 1.00000
Se25 Se 0.90154 0.40412 0.71225 1.00000
Se26 Se 0.59588 0.09846 0.78775 1.00000
Se27 Se 0.09846 0.59588 0.28775 1.00000
Se28 Se 0.40412 0.90154 0.21225 1.00000
Se29 Se 0.06693 0.57840 0.58720 1.00000
Se30 Se 0.42160 0.93307 0.91280 1.00000
Se31 Se 0.93307 0.42160 0.41280 1.00000
Se32 Se 0.57840 0.06693 0.08720 1.00000
