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HEAS Data Platform · Materials Science Database

Ca3Nb2Al3O12

Alexandria ALEX

Alex-ID: agm020870514 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ca3Nb2Al3O12
Alex-ID
agm020870514
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
988.66
ų
Cell a
10.8698
Å
Cell b
10.8698
Å
Cell c
10.8698
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Nb2Al3O12
Ca
12.00 · 15.0%
Nb
8.00 · 10.0%
Al
12.00 · 15.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-3.3440
eV/atom
Corrected total energy
-655.0447
eV
Raw total energy
-621.3348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7657
Total magnetisation
4.1664
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

CaNb2O4 CaAl4O7 Ca2Nb2O7 Ca11Al14O32

Computed at

2024-11-03 22:26:01.175859

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: agm020870514).

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 agm020870514
data_agm020870514
_cell_length_a     10.86983
_cell_length_b     10.86983
_cell_length_c     10.86983
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       988.65921
_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
  Ca1 Ca 0.12500 0.25000 0.37500 1.00000
  Ca2 Ca 0.87500 0.75000 0.62500 1.00000
  Ca3 Ca 0.37500 0.75000 0.12500 1.00000
  Ca4 Ca 0.37500 0.12500 0.25000 1.00000
  Ca5 Ca 0.12500 0.37500 0.75000 1.00000
  Ca6 Ca 0.62500 0.25000 0.87500 1.00000
  Ca7 Ca 0.62500 0.87500 0.75000 1.00000
  Ca8 Ca 0.87500 0.62500 0.25000 1.00000
  Ca9 Ca 0.25000 0.37500 0.12500 1.00000
  Ca10 Ca 0.75000 0.62500 0.87500 1.00000
  Ca11 Ca 0.75000 0.12500 0.37500 1.00000
  Ca12 Ca 0.25000 0.87500 0.62500 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Nb5 Nb 0.00000 0.50000 0.50000 1.00000
  Nb6 Nb 0.50000 0.50000 0.50000 1.00000
  Nb7 Nb 0.50000 0.00000 0.00000 1.00000
  Nb8 Nb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.37500 0.25000 0.62500 1.00000
  Al2 Al 0.62500 0.75000 0.37500 1.00000
  Al3 Al 0.12500 0.75000 0.87500 1.00000
  Al4 Al 0.62500 0.37500 0.25000 1.00000
  Al5 Al 0.37500 0.62500 0.75000 1.00000
  Al6 Al 0.87500 0.25000 0.12500 1.00000
  Al7 Al 0.87500 0.12500 0.75000 1.00000
  Al8 Al 0.12500 0.87500 0.25000 1.00000
  Al9 Al 0.25000 0.62500 0.37500 1.00000
  Al10 Al 0.75000 0.37500 0.62500 1.00000
  Al11 Al 0.75000 0.87500 0.12500 1.00000
  Al12 Al 0.25000 0.12500 0.87500 1.00000
  O1 O 0.29927 0.48548 0.38198 1.00000
  O2 O 0.70073 0.51452 0.61802 1.00000
  O3 O 0.20073 0.58271 0.18621 1.00000
  O4 O 0.60350 0.91729 0.11802 1.00000
  O5 O 0.38198 0.29927 0.48548 1.00000
  O6 O 0.29927 0.31379 0.91729 1.00000
  O7 O 0.79927 0.41729 0.81379 1.00000
  O8 O 0.39650 0.08271 0.88198 1.00000
  O9 O 0.61802 0.70073 0.51452 1.00000
  O10 O 0.70073 0.68621 0.08271 1.00000
  O11 O 0.89650 0.01452 0.31379 1.00000
  O12 O 0.18621 0.20073 0.58271 1.00000
  O13 O 0.20073 0.11802 0.01452 1.00000
  O14 O 0.10350 0.98548 0.68621 1.00000
  O15 O 0.81379 0.79927 0.41729 1.00000
  O16 O 0.79927 0.88198 0.98548 1.00000
  O17 O 0.11802 0.60350 0.91729 1.00000
  O18 O 0.60350 0.18621 0.48548 1.00000
  O19 O 0.88198 0.39650 0.08271 1.00000
  O20 O 0.39650 0.81379 0.51452 1.00000
  O21 O 0.31379 0.89650 0.01452 1.00000
  O22 O 0.89650 0.38198 0.58271 1.00000
  O23 O 0.68621 0.10350 0.98548 1.00000
  O24 O 0.10350 0.61802 0.41729 1.00000
  O25 O 0.48548 0.38198 0.29927 1.00000
  O26 O 0.38198 0.58271 0.89650 1.00000
  O27 O 0.51452 0.61802 0.70073 1.00000
  O28 O 0.61802 0.41729 0.10350 1.00000
  O29 O 0.91729 0.11802 0.60350 1.00000
  O30 O 0.11802 0.01452 0.20073 1.00000
  O31 O 0.08271 0.88198 0.39650 1.00000
  O32 O 0.88198 0.98548 0.79927 1.00000
  O33 O 0.01452 0.31379 0.89650 1.00000
  O34 O 0.31379 0.91729 0.29927 1.00000
  O35 O 0.98548 0.68621 0.10350 1.00000
  O36 O 0.68621 0.08271 0.70073 1.00000
  O37 O 0.58271 0.18621 0.20073 1.00000
  O38 O 0.18621 0.48548 0.60350 1.00000
  O39 O 0.41729 0.81379 0.79927 1.00000
  O40 O 0.81379 0.51452 0.39650 1.00000
  O41 O 0.91729 0.29927 0.31379 1.00000
  O42 O 0.08271 0.70073 0.68621 1.00000
  O43 O 0.01452 0.20073 0.11802 1.00000
  O44 O 0.98548 0.79927 0.88198 1.00000
  O45 O 0.58271 0.89650 0.38198 1.00000
  O46 O 0.41729 0.10350 0.61802 1.00000
  O47 O 0.48548 0.60350 0.18621 1.00000
  O48 O 0.51452 0.39650 0.81379 1.00000
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