Ca5W3O14
Alexandria ALEXAlex-ID: agm006236341 · Space group: Pbca (#61)
Basic Information
Formula
Ca5W3O14
Alex-ID
agm006236341
Elements
3
Sites
88
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,181.87
ų
Cell a
10.5354
Å
Cell b
10.5302
Å
Cell c
10.6532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca5W3O14
Ca
20.00 · 22.7%
W
12.00 · 13.6%
O
56.00 · 63.6%
Energy & Stability
Energy above hull
0.0446
eV/atom
Formation energy
-2.8511
eV/atom
Corrected total energy
-724.0362
eV
Raw total energy
-632.4960
eV
Electronic Structure
Indirect band gap
2.3673
eV
Direct band gap
2.3673
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C14_12_spg61
Decomposition
CaWO4 Ca3WO6
Computed at
2024-10-30 05:12:34
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: agm006236341).
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 agm006236341
data_agm006236341
_cell_length_a 10.53539
_cell_length_b 10.53022
_cell_length_c 10.65321
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1181.86660
_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 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.50000 0.00000 1.00000
Ca3 Ca 0.77685 0.74368 0.00580 1.00000
Ca4 Ca 0.27685 0.75632 0.00580 1.00000
Ca5 Ca 0.74302 0.48144 0.23569 1.00000
Ca6 Ca 0.24302 0.01856 0.23569 1.00000
Ca7 Ca 0.24302 0.51856 0.26431 1.00000
Ca8 Ca 0.74302 0.98144 0.26431 1.00000
Ca9 Ca 0.77685 0.24368 0.49420 1.00000
Ca10 Ca 0.27685 0.25632 0.49420 1.00000
Ca11 Ca 0.50000 0.50000 0.50000 1.00000
Ca12 Ca 0.00000 0.00000 0.50000 1.00000
Ca13 Ca 0.72315 0.74368 0.50580 1.00000
Ca14 Ca 0.22315 0.75632 0.50580 1.00000
Ca15 Ca 0.25698 0.01856 0.73569 1.00000
Ca16 Ca 0.75698 0.48144 0.73569 1.00000
Ca17 Ca 0.75698 0.98144 0.76431 1.00000
Ca18 Ca 0.25698 0.51856 0.76431 1.00000
Ca19 Ca 0.22315 0.25632 0.99420 1.00000
Ca20 Ca 0.72315 0.24368 0.99420 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
W2 W 0.50000 0.50000 0.00000 1.00000
W3 W 0.99794 0.25855 0.24447 1.00000
W4 W 0.49794 0.24145 0.24447 1.00000
W5 W 0.99794 0.75855 0.25553 1.00000
W6 W 0.49794 0.74145 0.25553 1.00000
W7 W 0.50000 0.00000 0.50000 1.00000
W8 W 0.00000 0.50000 0.50000 1.00000
W9 W 0.00206 0.24145 0.74447 1.00000
W10 W 0.50206 0.25855 0.74447 1.00000
W11 W 0.00206 0.74145 0.75553 1.00000
W12 W 0.50206 0.75855 0.75553 1.00000
O1 O 0.66866 0.55731 0.01905 1.00000
O2 O 0.16866 0.94269 0.01905 1.00000
O3 O 0.55039 0.36745 0.11728 1.00000
O4 O 0.05039 0.13255 0.11728 1.00000
O5 O 0.93581 0.88928 0.13544 1.00000
O6 O 0.43582 0.61072 0.13544 1.00000
O7 O 0.86707 0.32595 0.13365 1.00000
O8 O 0.36707 0.17405 0.13365 1.00000
O9 O 0.63385 0.80776 0.15605 1.00000
O10 O 0.13385 0.69224 0.15605 1.00000
O11 O 0.61106 0.12137 0.15793 1.00000
O12 O 0.11106 0.37863 0.15793 1.00000
O13 O 0.88998 0.63629 0.17102 1.00000
O14 O 0.38998 0.86371 0.17102 1.00000
O15 O 0.38998 0.36371 0.32898 1.00000
O16 O 0.88998 0.13629 0.32898 1.00000
O17 O 0.11106 0.87863 0.34207 1.00000
O18 O 0.61106 0.62137 0.34207 1.00000
O19 O 0.13385 0.19224 0.34395 1.00000
O20 O 0.63385 0.30776 0.34395 1.00000
O21 O 0.36707 0.67405 0.36635 1.00000
O22 O 0.86707 0.82595 0.36635 1.00000
O23 O 0.93581 0.38928 0.36456 1.00000
O24 O 0.43582 0.11072 0.36456 1.00000
O25 O 0.55039 0.86745 0.38272 1.00000
O26 O 0.05039 0.63255 0.38272 1.00000
O27 O 0.16866 0.44269 0.48095 1.00000
O28 O 0.66866 0.05731 0.48095 1.00000
O29 O 0.83134 0.55731 0.51905 1.00000
O30 O 0.33134 0.94269 0.51905 1.00000
O31 O 0.94961 0.36745 0.61728 1.00000
O32 O 0.44961 0.13255 0.61728 1.00000
O33 O 0.56419 0.88928 0.63544 1.00000
O34 O 0.06419 0.61072 0.63544 1.00000
O35 O 0.63293 0.32595 0.63365 1.00000
O36 O 0.13293 0.17405 0.63365 1.00000
O37 O 0.86615 0.80776 0.65605 1.00000
O38 O 0.36615 0.69224 0.65605 1.00000
O39 O 0.38894 0.37863 0.65793 1.00000
O40 O 0.88894 0.12137 0.65793 1.00000
O41 O 0.61002 0.63629 0.67102 1.00000
O42 O 0.11002 0.86371 0.67102 1.00000
O43 O 0.11002 0.36371 0.82898 1.00000
O44 O 0.61002 0.13629 0.82898 1.00000
O45 O 0.38894 0.87863 0.84207 1.00000
O46 O 0.88894 0.62137 0.84207 1.00000
O47 O 0.86615 0.30776 0.84395 1.00000
O48 O 0.36615 0.19224 0.84395 1.00000
O49 O 0.63293 0.82595 0.86635 1.00000
O50 O 0.13293 0.67405 0.86635 1.00000
O51 O 0.56419 0.38928 0.86456 1.00000
O52 O 0.06419 0.11072 0.86456 1.00000
O53 O 0.94961 0.86745 0.88272 1.00000
O54 O 0.44961 0.63255 0.88272 1.00000
O55 O 0.83134 0.05731 0.98095 1.00000
O56 O 0.33134 0.44269 0.98095 1.00000
