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Ca2Np2Ta3CoO14

Alexandria ALEX

Alex-ID: agm010754428 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2Np2Ta3CoO14
Alex-ID
agm010754428
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.11
ų
Cell a
7.3567
Å
Cell b
7.3567
Å
Cell c
7.2964
Å
α angle
61.31
°
β angle
118.69
°
γ angle
118.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Np2Ta3CoO14
Ca
2.00 · 9.1%
Np
2.00 · 9.1%
Ta
3.00 · 13.6%
Co
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-3.2500
eV/atom
Corrected total energy
-213.4821
eV
Raw total energy
-201.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
13.5378
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D3E14_0_spg12

Decomposition

CaTa2O6 CaNpO4 CaNp8O18 Co

Computed at

2024-12-07 12:15:35.229548

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: agm010754428).

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 agm010754428
data_agm010754428
_cell_length_a     7.35672
_cell_length_b     7.35672
_cell_length_c     7.29641
_cell_angle_alpha  61.30812
_cell_angle_beta   118.69188
_cell_angle_gamma  118.85295
_cell_volume       287.10526
_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
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31756 0.68244 0.07449 1.00000
  O2 O 0.90885 0.09115 0.64873 1.00000
  O3 O 0.92186 0.68241 0.68020 1.00000
  O4 O 0.34635 0.07858 0.09748 1.00000
  O5 O 0.92142 0.65365 0.09748 1.00000
  O6 O 0.31759 0.07814 0.68020 1.00000
  O7 O 0.68244 0.31756 0.92551 1.00000
  O8 O 0.09115 0.90885 0.35127 1.00000
  O9 O 0.07814 0.31759 0.31980 1.00000
  O10 O 0.65365 0.92142 0.90252 1.00000
  O11 O 0.07858 0.34635 0.90252 1.00000
  O12 O 0.68241 0.92186 0.31980 1.00000
  O13 O 0.36666 0.63334 0.61157 1.00000
  O14 O 0.63334 0.36666 0.38843 1.00000
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