Ca2Nb2O7
Alexandria ALEXAlex-ID: agm008120041 · Space group: P4_12_12 (#92)
Basic Information
Formula
Ca2Nb2O7
Alex-ID
agm008120041
Elements
3
Sites
44
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
684.07
ų
Cell a
7.4337
Å
Cell b
7.4337
Å
Cell c
12.3791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nb2O7
Ca
8.00 · 18.2%
Nb
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0407
eV/atom
Formation energy
-3.2823
eV/atom
Corrected total energy
-379.8266
eV
Raw total energy
-360.1625
eV
Electronic Structure
Indirect band gap
3.7252
eV
Direct band gap
3.7252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C7_16_spg92
Decomposition
Ca2Nb2O7
Computed at
2024-11-08 14:26:01.889863
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: agm008120041).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008120041
data_agm008120041
_cell_length_a 7.43373
_cell_length_b 7.43373
_cell_length_c 12.37907
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 684.07169
_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 0.61951 0.13054 0.13307 1.00000
Ca2 Ca 0.63054 0.88049 0.88307 1.00000
Ca3 Ca 0.86946 0.38049 0.36693 1.00000
Ca4 Ca 0.88049 0.63054 0.11693 1.00000
Ca5 Ca 0.11951 0.36946 0.61693 1.00000
Ca6 Ca 0.13054 0.61951 0.86693 1.00000
Ca7 Ca 0.36946 0.11951 0.38307 1.00000
Ca8 Ca 0.38049 0.86946 0.63307 1.00000
Nb1 Nb 0.58746 0.36506 0.59428 1.00000
Nb2 Nb 0.63494 0.41254 0.90572 1.00000
Nb3 Nb 0.86506 0.91254 0.34428 1.00000
Nb4 Nb 0.91254 0.86506 0.65572 1.00000
Nb5 Nb 0.08746 0.13494 0.15572 1.00000
Nb6 Nb 0.13494 0.08746 0.84428 1.00000
Nb7 Nb 0.36506 0.58746 0.40572 1.00000
Nb8 Nb 0.41254 0.63494 0.09428 1.00000
O1 O 0.56013 0.41536 0.41455 1.00000
O2 O 0.55916 0.83498 0.07269 1.00000
O3 O 0.58464 0.43987 0.08545 1.00000
O4 O 0.65184 0.16969 0.94760 1.00000
O5 O 0.66502 0.05916 0.32269 1.00000
O6 O 0.66969 0.84816 0.69760 1.00000
O7 O 0.62657 0.37343 0.75000 1.00000
O8 O 0.87343 0.87343 0.50000 1.00000
O9 O 0.83031 0.34816 0.55240 1.00000
O10 O 0.83498 0.55916 0.92731 1.00000
O11 O 0.84816 0.66969 0.30240 1.00000
O12 O 0.91536 0.93987 0.16455 1.00000
O13 O 0.94084 0.33498 0.17731 1.00000
O14 O 0.93987 0.91536 0.83545 1.00000
O15 O 0.06013 0.08464 0.33545 1.00000
O16 O 0.05916 0.66502 0.67731 1.00000
O17 O 0.08464 0.06013 0.66455 1.00000
O18 O 0.15184 0.33031 0.80240 1.00000
O19 O 0.16502 0.44084 0.42731 1.00000
O20 O 0.16969 0.65184 0.05240 1.00000
O21 O 0.12657 0.12657 0.00000 1.00000
O22 O 0.37343 0.62657 0.25000 1.00000
O23 O 0.33031 0.15184 0.19760 1.00000
O24 O 0.33498 0.94084 0.82269 1.00000
O25 O 0.34816 0.83031 0.44760 1.00000
O26 O 0.41536 0.56013 0.58545 1.00000
O27 O 0.44084 0.16502 0.57269 1.00000
O28 O 0.43987 0.58464 0.91455 1.00000
