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HEAS Data Platform · Materials Science Database

Ba2NaTi3Cd2O12

Alexandria ALEX

Alex-ID: agm010838719 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula
Ba2NaTi3Cd2O12
Alex-ID
agm010838719
Elements
5
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
1,274.18
ų
Cell a
11.8317
Å
Cell b
11.8317
Å
Cell c
11.8317
Å
α angle
108.63
°
β angle
108.63
°
γ angle
111.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaTi3Cd2O12
Ba
8.00 · 10.0%
Na
4.00 · 5.0%
Ti
12.00 · 15.0%
Cd
8.00 · 10.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-2.5815
eV/atom
Corrected total energy
-567.3008
eV
Raw total energy
-533.5909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.2243
Total magnetisation
12.4633
μB

Additional Information

Prototype ID

AB2C2D3E12_0_spg142

Decomposition

BaTi2O5 Na2TiO3 NaO4 BaTiO3 CdO

Computed at

2024-07-19 13:39:16.337069

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: agm010838719).

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 agm010838719
data_agm010838719
_cell_length_a     11.83167
_cell_length_b     11.83167
_cell_length_c     11.83167
_cell_angle_alpha  108.63324
_cell_angle_beta   108.63324
_cell_angle_gamma  111.16050
_cell_volume       1274.18368
_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
  Ba1 Ba 0.75429 0.12500 0.12929 1.00000
  Ba2 Ba 0.87500 0.00429 0.62929 1.00000
  Ba3 Ba 0.87500 0.50429 0.12929 1.00000
  Ba4 Ba 0.25429 0.12500 0.62929 1.00000
  Ba5 Ba 0.37500 0.24571 0.37071 1.00000
  Ba6 Ba 0.99571 0.62500 0.87071 1.00000
  Ba7 Ba 0.37500 0.74571 0.87071 1.00000
  Ba8 Ba 0.49571 0.62500 0.37071 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.25000 0.25000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.75000 0.75000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.37500 0.99557 0.12057 1.00000
  Ti3 Ti 0.87500 0.25443 0.87943 1.00000
  Ti4 Ti 0.00443 0.12500 0.37943 1.00000
  Ti5 Ti 0.50443 0.12500 0.87943 1.00000
  Ti6 Ti 0.75000 0.25000 0.50000 1.00000
  Ti7 Ti 0.50000 0.50000 0.00000 1.00000
  Ti8 Ti 0.24557 0.62500 0.12057 1.00000
  Ti9 Ti 0.37500 0.49557 0.62057 1.00000
  Ti10 Ti 0.74557 0.62500 0.62057 1.00000
  Ti11 Ti 0.87500 0.75443 0.37943 1.00000
  Ti12 Ti 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.62500 0.87500 0.25000 1.00000
  Cd2 Cd 0.12500 0.87500 0.25000 1.00000
  Cd3 Cd 0.62500 0.37500 0.25000 1.00000
  Cd4 Cd 0.62500 0.37500 0.75000 1.00000
  Cd5 Cd 0.12500 0.37500 0.75000 1.00000
  Cd6 Cd 0.12500 0.37500 0.25000 1.00000
  Cd7 Cd 0.62500 0.87500 0.75000 1.00000
  Cd8 Cd 0.12500 0.87500 0.75000 1.00000
  O1 O 0.82518 0.98332 0.24858 1.00000
  O2 O 0.03833 0.99713 0.86024 1.00000
  O3 O 0.01743 0.88655 0.55464 1.00000
  O4 O 0.82191 0.96167 0.95880 1.00000
  O5 O 0.51743 0.96279 0.13088 1.00000
  O6 O 0.53721 0.98257 0.86912 1.00000
  O7 O 0.73332 0.07518 0.74858 1.00000
  O8 O 0.91810 0.28721 0.05464 1.00000
  O9 O 0.01668 0.26526 0.84186 1.00000
  O10 O 0.03721 0.16810 0.55464 1.00000
  O11 O 0.42340 0.17482 0.15814 1.00000
  O12 O 0.24713 0.88689 0.45880 1.00000
  O13 O 0.71167 0.07191 0.45880 1.00000
  O14 O 0.32518 0.07660 0.84186 1.00000
  O15 O 0.63655 0.26743 0.05464 1.00000
  O16 O 0.13689 0.17809 0.13976 1.00000
  O17 O 0.51526 0.17340 0.74858 1.00000
  O18 O 0.32660 0.98474 0.25142 1.00000
  O19 O 0.01526 0.26668 0.34186 1.00000
  O20 O 0.83190 0.38655 0.86912 1.00000
  O21 O 0.92809 0.38689 0.63976 1.00000
  O22 O 0.61311 0.25287 0.54120 1.00000
  O23 O 0.50287 0.46167 0.13976 1.00000
  O24 O 0.13655 0.08190 0.36912 1.00000
  O25 O 0.11345 0.66810 0.13088 1.00000
  O26 O 0.74713 0.28833 0.36024 1.00000
  O27 O 0.63689 0.49713 0.95880 1.00000
  O28 O 0.32191 0.36311 0.86024 1.00000
  O29 O 0.41810 0.36345 0.63088 1.00000
  O30 O 0.23474 0.48332 0.15814 1.00000
  O31 O 0.92340 0.76526 0.24858 1.00000
  O32 O 0.73474 0.57660 0.75142 1.00000
  O33 O 0.11311 0.57191 0.36024 1.00000
  O34 O 0.61345 0.48257 0.44536 1.00000
  O35 O 0.92482 0.67340 0.65814 1.00000
  O36 O 0.53833 0.67809 0.04120 1.00000
  O37 O 0.00287 0.86311 0.04120 1.00000
  O38 O 0.82660 0.57518 0.34186 1.00000
  O39 O 0.23332 0.48474 0.65814 1.00000
  O40 O 0.21279 0.58190 0.94536 1.00000
  O41 O 0.33190 0.46279 0.44536 1.00000
  O42 O 0.51668 0.67482 0.75142 1.00000
  O43 O 0.71279 0.76743 0.63088 1.00000
  O44 O 0.73257 0.78721 0.36912 1.00000
  O45 O 0.42809 0.78833 0.54120 1.00000
  O46 O 0.23257 0.86345 0.94536 1.00000
  O47 O 0.21167 0.75287 0.63976 1.00000
  O48 O 0.42482 0.76668 0.25142 1.00000
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