Navigation

HEAS Data Platform · Materials Science Database

Ca2Th2MnNb3O14

Alexandria ALEX

Alex-ID: agm010733476 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Th2MnNb3O14
Alex-ID
agm010733476
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.96
ų
Cell a
7.4583
Å
Cell b
7.4583
Å
Cell c
7.2844
Å
α angle
61.44
°
β angle
118.56
°
γ angle
117.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Th2MnNb3O14
Ca
2.00 · 9.1%
Th
2.00 · 9.1%
Mn
1.00 · 4.5%
Nb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-3.3800
eV/atom
Corrected total energy
-202.0022
eV
Raw total energy
-190.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1192
eV
DOS at Fermi level
3.9066
Total magnetisation
5.9341
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

CaNb2O6 Mn4Nb2O9 CaNb2O4 Ca2Nb2O7 ThO2

Computed at

2024-12-07 11:46:30.587563

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: agm010733476).

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 agm010733476
data_agm010733476
_cell_length_a     7.45827
_cell_length_b     7.45827
_cell_length_c     7.28441
_cell_angle_alpha  61.43729
_cell_angle_beta   118.56271
_cell_angle_gamma  117.99313
_cell_volume       296.95731
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.30831 0.69169 0.06294 1.00000
  O2 O 0.90046 0.09954 0.63934 1.00000
  O3 O 0.91022 0.66820 0.66922 1.00000
  O4 O 0.35133 0.08715 0.09672 1.00000
  O5 O 0.91285 0.64867 0.09672 1.00000
  O6 O 0.33180 0.08978 0.66922 1.00000
  O7 O 0.69169 0.30831 0.93706 1.00000
  O8 O 0.09954 0.90046 0.36066 1.00000
  O9 O 0.08978 0.33180 0.33078 1.00000
  O10 O 0.64867 0.91285 0.90328 1.00000
  O11 O 0.08715 0.35133 0.90328 1.00000
  O12 O 0.66820 0.91022 0.33078 1.00000
  O13 O 0.36992 0.63008 0.61750 1.00000
  O14 O 0.63008 0.36992 0.38250 1.00000
Get direct link