Navigation

HEAS Data Platform · Materials Science Database

Na2TiCu3O8

Alexandria ALEX

Alex-ID: agm040963285 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Na2TiCu3O8
Alex-ID
agm040963285
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
652.26
ų
Cell a
8.6724
Å
Cell b
8.6724
Å
Cell c
8.6724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiCu3O8
Na
8.00 · 14.3%
Ti
4.00 · 7.1%
Cu
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-1.5271
eV/atom
Corrected total energy
-336.2305
eV
Raw total energy
-313.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4936
Total magnetisation
20.0214
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

NaCu3O4 NaCuO2 NaO4 Na2Ti6O13

Computed at

2024-08-07 05:42:50.887928

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: agm040963285).

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 agm040963285
data_agm040963285
_cell_length_a     8.67242
_cell_length_b     8.67242
_cell_length_c     8.67242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.26033
_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 0.99308 0.99308 0.99308 1.00000
  Na2 Na 0.25692 0.25692 0.25692 1.00000
  Na3 Na 0.24308 0.74308 0.75692 1.00000
  Na4 Na 0.50692 0.00692 0.49308 1.00000
  Na5 Na 0.49308 0.50692 0.00692 1.00000
  Na6 Na 0.75692 0.24308 0.74308 1.00000
  Na7 Na 0.74308 0.75692 0.24308 1.00000
  Na8 Na 0.00692 0.49308 0.50692 1.00000
  Ti1 Ti 0.12500 0.87500 0.37500 1.00000
  Ti2 Ti 0.37500 0.12500 0.87500 1.00000
  Ti3 Ti 0.62500 0.62500 0.62500 1.00000
  Ti4 Ti 0.87500 0.37500 0.12500 1.00000
  Cu1 Cu 0.12985 0.12015 0.62500 1.00000
  Cu2 Cu 0.12500 0.37015 0.87985 1.00000
  Cu3 Cu 0.12015 0.62500 0.12985 1.00000
  Cu4 Cu 0.37985 0.37500 0.62985 1.00000
  Cu5 Cu 0.37500 0.62985 0.37985 1.00000
  Cu6 Cu 0.37015 0.87985 0.12500 1.00000
  Cu7 Cu 0.62985 0.37985 0.37500 1.00000
  Cu8 Cu 0.62500 0.12985 0.12015 1.00000
  Cu9 Cu 0.62015 0.87500 0.87015 1.00000
  Cu10 Cu 0.87985 0.12500 0.37015 1.00000
  Cu11 Cu 0.87500 0.87015 0.62015 1.00000
  Cu12 Cu 0.87015 0.62015 0.87500 1.00000
  O1 O 0.11214 0.10309 0.39243 1.00000
  O2 O 0.10757 0.88786 0.60309 1.00000
  O3 O 0.09933 0.59933 0.90067 1.00000
  O4 O 0.14691 0.13786 0.85757 1.00000
  O5 O 0.10309 0.39243 0.11214 1.00000
  O6 O 0.15067 0.34933 0.65067 1.00000
  O7 O 0.14243 0.64691 0.36214 1.00000
  O8 O 0.13786 0.85757 0.14691 1.00000
  O9 O 0.36214 0.14243 0.64691 1.00000
  O10 O 0.35757 0.35309 0.86214 1.00000
  O11 O 0.34933 0.65067 0.15067 1.00000
  O12 O 0.39691 0.60757 0.61214 1.00000
  O13 O 0.35309 0.86214 0.35757 1.00000
  O14 O 0.40067 0.40067 0.40067 1.00000
  O15 O 0.39243 0.11214 0.10309 1.00000
  O16 O 0.38786 0.89691 0.89243 1.00000
  O17 O 0.61214 0.39691 0.60757 1.00000
  O18 O 0.60757 0.61214 0.39691 1.00000
  O19 O 0.59933 0.90067 0.09933 1.00000
  O20 O 0.64691 0.36214 0.14243 1.00000
  O21 O 0.60309 0.10757 0.88786 1.00000
  O22 O 0.65067 0.15067 0.34933 1.00000
  O23 O 0.64243 0.85309 0.63786 1.00000
  O24 O 0.63786 0.64243 0.85309 1.00000
  O25 O 0.86214 0.35757 0.35309 1.00000
  O26 O 0.85757 0.14691 0.13786 1.00000
  O27 O 0.84933 0.84933 0.84933 1.00000
  O28 O 0.89691 0.89243 0.38786 1.00000
  O29 O 0.85309 0.63786 0.64243 1.00000
  O30 O 0.90067 0.09933 0.59933 1.00000
  O31 O 0.89243 0.38786 0.89691 1.00000
  O32 O 0.88786 0.60309 0.10757 1.00000
Get direct link