Ca3B5W8Cl2O13
Alexandria ALEXAlex-ID: agm006226471 · Space group: Pc (#7)
Basic Information
Formula
Ca3B5W8Cl2O13
Alex-ID
agm006226471
Elements
5
Sites
62
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,130.04
ų
Cell a
9.0483
Å
Cell b
8.5570
Å
Cell c
16.3671
Å
α angle
63.09
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3B5W8Cl2O13
Ca
6.00 · 9.7%
B
10.00 · 16.1%
W
16.00 · 25.8%
Cl
4.00 · 6.5%
O
26.00 · 41.9%
Energy & Stability
Energy above hull
1.0455
eV/atom
Formation energy
-1.2241
eV/atom
Corrected total energy
-495.8629
eV
Raw total energy
-407.9874
eV
Electronic Structure
Indirect band gap
0.2428
eV
Direct band gap
0.2428
eV
DOS at Fermi level
0.8964
Total magnetisation
26.0280
μB
Additional Information
Prototype ID
A2B3C5D8E13_0_spg7
Decomposition
Ca2B5ClO9 CaCl2 Ca2BClO3 WO2 W
Computed at
2024-04-06 15:54:33.239149
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: agm006226471).
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 agm006226471
data_agm006226471
_cell_length_a 9.04827
_cell_length_b 8.55702
_cell_length_c 16.36710
_cell_angle_alpha 63.09194
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1130.04450
_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 0.17466 0.89426 0.00634 1.00000
Ca2 Ca 0.82534 0.89426 0.50634 1.00000
Ca3 Ca 0.03640 0.72233 0.39134 1.00000
Ca4 Ca 0.96360 0.72233 0.89134 1.00000
Ca5 Ca 0.94891 0.20022 0.25806 1.00000
Ca6 Ca 0.05109 0.20022 0.75806 1.00000
B1 B 0.96533 0.54681 0.07687 1.00000
B2 B 0.03467 0.54681 0.57687 1.00000
B3 B 0.96516 0.40477 0.36473 1.00000
B4 B 0.03484 0.40477 0.86473 1.00000
B5 B 0.94481 0.96905 0.65483 1.00000
B6 B 0.05519 0.96905 0.15483 1.00000
B7 B 0.97982 0.64586 0.20401 1.00000
B8 B 0.02018 0.64586 0.70401 1.00000
B9 B 0.03074 0.29408 0.04100 1.00000
B10 B 0.96926 0.29408 0.54100 1.00000
W1 W 0.31620 0.05803 0.25697 1.00000
W2 W 0.68380 0.05803 0.75697 1.00000
W3 W 0.47191 0.02759 0.40716 1.00000
W4 W 0.52809 0.02759 0.90716 1.00000
W5 W 0.38514 0.68968 0.51567 1.00000
W6 W 0.61486 0.68968 0.01567 1.00000
W7 W 0.62856 0.32198 0.37613 1.00000
W8 W 0.37144 0.32198 0.87613 1.00000
W9 W 0.42726 0.22766 0.69715 1.00000
W10 W 0.57274 0.22766 0.19715 1.00000
W11 W 0.62557 0.84648 0.33155 1.00000
W12 W 0.37443 0.84648 0.83155 1.00000
W13 W 0.55064 0.07983 0.06404 1.00000
W14 W 0.44936 0.07983 0.56404 1.00000
W15 W 0.19182 0.10298 0.42013 1.00000
W16 W 0.80818 0.10298 0.92013 1.00000
Cl1 Cl 0.41634 0.50686 0.12155 1.00000
Cl2 Cl 0.58366 0.50686 0.62155 1.00000
Cl3 Cl 0.46352 0.57996 0.35096 1.00000
Cl4 Cl 0.53648 0.57996 0.85096 1.00000
O1 O 0.17989 0.59675 0.52516 1.00000
O2 O 0.82011 0.59675 0.02516 1.00000
O3 O 0.08315 0.64935 0.02591 1.00000
O4 O 0.91685 0.64935 0.52591 1.00000
O5 O 0.04204 0.41393 0.95146 1.00000
O6 O 0.95796 0.41393 0.45146 1.00000
O7 O 0.24980 0.04479 0.74584 1.00000
O8 O 0.75020 0.04479 0.24584 1.00000
O9 O 0.98889 0.34731 0.10380 1.00000
O10 O 0.01111 0.34731 0.60380 1.00000
O11 O 0.10800 0.33325 0.35317 1.00000
O12 O 0.89200 0.33325 0.85317 1.00000
O13 O 0.97438 0.97542 0.90946 1.00000
O14 O 0.02562 0.97542 0.40946 1.00000
O15 O 0.96486 0.59703 0.29567 1.00000
O16 O 0.03514 0.59703 0.79567 1.00000
O17 O 0.15833 0.30777 0.85100 1.00000
O18 O 0.84167 0.30777 0.35100 1.00000
O19 O 0.08818 0.97283 0.23410 1.00000
O20 O 0.91182 0.97283 0.73410 1.00000
O21 O 0.94562 0.53156 0.17093 1.00000
O22 O 0.05438 0.53156 0.67093 1.00000
O23 O 0.02893 0.81666 0.14498 1.00000
O24 O 0.97107 0.81666 0.64498 1.00000
O25 O 0.05687 0.11453 0.06711 1.00000
O26 O 0.94313 0.11453 0.56711 1.00000
