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Ca2Th2Ti2Ni2O11

Alexandria ALEX

Alex-ID: agm010144780 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2Th2Ti2Ni2O11
Alex-ID
agm010144780
Elements
5
Sites
19
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.45
ų
Cell a
3.9311
Å
Cell b
3.9311
Å
Cell c
15.1716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Th2Ti2Ni2O11
Ca
2.00 · 10.5%
Th
2.00 · 10.5%
Ti
2.00 · 10.5%
Ni
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.3431
eV/atom
Formation energy
-3.0018
eV/atom
Corrected total energy
-157.7807
eV
Raw total energy
-145.7275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4471
Total magnetisation
3.0745
μB

Additional Information

Prototype ID

A2B2C2D2E11_0_spg123

Decomposition

CaTiO3 ThO2 Ni NiO

Computed at

2024-05-30 15:33:03.826143

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: agm010144780).

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 agm010144780
data_agm010144780
_cell_length_a     3.93109
_cell_length_b     3.93109
_cell_length_c     15.17164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.45418
_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 0.27900 1.00000
  Ca2 Ca 0.50000 0.50000 0.72100 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.13258 1.00000
  Ti2 Ti 0.00000 0.00000 0.86742 1.00000
  Ni1 Ni 0.00000 0.00000 0.39216 1.00000
  Ni2 Ni 0.00000 0.00000 0.60784 1.00000
  O1 O 0.00000 0.00000 0.25481 1.00000
  O2 O 0.00000 0.00000 0.74519 1.00000
  O3 O 0.00000 0.50000 0.39967 1.00000
  O4 O 0.00000 0.50000 0.60033 1.00000
  O5 O 0.50000 0.00000 0.39967 1.00000
  O6 O 0.50000 0.00000 0.60033 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.11224 1.00000
  O9 O 0.00000 0.50000 0.88776 1.00000
  O10 O 0.50000 0.00000 0.11224 1.00000
  O11 O 0.50000 0.00000 0.88776 1.00000
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