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Ca2NdTaO6

Alexandria ALEX

Alex-ID: agm005229822 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
Ca2NdTaO6
Alex-ID
agm005229822
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
275.33
ų
Cell a
5.9369
Å
Cell b
5.6513
Å
Cell c
9.9402
Å
α angle
55.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NdTaO6
Ca
4.00 · 20.0%
Nd
2.00 · 10.0%
Ta
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-3.5686
eV/atom
Corrected total energy
-172.1290
eV
Raw total energy
-163.7015
eV

Electronic Structure

Indirect band gap
4.2904
eV
Direct band gap
4.3890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Ca2NdTaO6

Computed at

2023-05-08 09:46:59.597743

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: agm005229822).

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 agm005229822
data_agm005229822
_cell_length_a     5.93688
_cell_length_b     5.65130
_cell_length_c     9.94016
_cell_angle_alpha  55.64507
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.32629
_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 0.24434 0.50127 0.50022 1.00000
  Ca2 Ca 0.75566 0.50127 0.00022 1.00000
  Ca3 Ca 0.19854 0.72983 0.75571 1.00000
  Ca4 Ca 0.80146 0.72983 0.25571 1.00000
  Nd1 Nd 0.31111 0.27519 0.24392 1.00000
  Nd2 Nd 0.68889 0.27519 0.74392 1.00000
  Ta1 Ta 0.75377 0.00191 0.49886 1.00000
  Ta2 Ta 0.24623 0.00191 0.99886 1.00000
  O1 O 0.80918 0.89697 0.72786 1.00000
  O2 O 0.19082 0.89697 0.22786 1.00000
  O3 O 0.69446 0.11071 0.27126 1.00000
  O4 O 0.30554 0.11071 0.77126 1.00000
  O5 O 0.96425 0.24175 0.92604 1.00000
  O6 O 0.03575 0.24175 0.42604 1.00000
  O7 O 0.52660 0.74989 0.07401 1.00000
  O8 O 0.47340 0.74989 0.57401 1.00000
  O9 O 0.92553 0.65344 0.55535 1.00000
  O10 O 0.07447 0.65344 0.05535 1.00000
  O11 O 0.56853 0.33904 0.44677 1.00000
  O12 O 0.43147 0.33904 0.94677 1.00000
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