Ba5V4CdNi(Cl3O7)2
Alexandria ALEXAlex-ID: agm010348320 · Space group: P2/c (#13)
Basic Information
Formula
Ba5V4CdNi(Cl3O7)2
Alex-ID
agm010348320
Elements
6
Sites
62
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
1,180.32
ų
Cell a
13.6182
Å
Cell b
5.8986
Å
Cell c
16.0909
Å
α angle
90.00
°
β angle
114.05
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5V4CdNi(Cl3O7)2
Ba
10.00 · 16.1%
V
8.00 · 12.9%
Cd
2.00 · 3.2%
Ni
2.00 · 3.2%
Cl
12.00 · 19.4%
O
28.00 · 45.2%
Energy & Stability
Energy above hull
0.0103
eV/atom
Formation energy
-2.5931
eV/atom
Corrected total energy
-420.2405
eV
Raw total energy
-382.7923
eV
Electronic Structure
Indirect band gap
3.1436
eV
Direct band gap
3.1552
eV
DOS at Fermi level
0.0000
Total magnetisation
3.6598
μB
Additional Information
Prototype ID
ABC4D5E6F14_2_spg13
Decomposition
BaVClO3 Ba2V2O7 V2Ni3O8 BaCl2 CdCl2
Computed at
2025-03-09 22:49:55
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: agm010348320).
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 agm010348320
data_agm010348320
_cell_length_a 13.61819
_cell_length_b 5.89856
_cell_length_c 16.09088
_cell_angle_alpha 90.00000
_cell_angle_beta 114.05221
_cell_angle_gamma 90.00000
_cell_volume 1180.31800
_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
Ba1 Ba 0.26353 0.24960 0.47657 1.00000
Ba2 Ba 0.73647 0.75040 0.52343 1.00000
Ba3 Ba 0.73647 0.24960 0.02343 1.00000
Ba4 Ba 0.26353 0.75040 0.97657 1.00000
Ba5 Ba 0.00000 0.23425 0.75000 1.00000
Ba6 Ba 0.00000 0.76575 0.25000 1.00000
Ba7 Ba 0.25935 0.74146 0.70429 1.00000
Ba8 Ba 0.74065 0.25854 0.29571 1.00000
Ba9 Ba 0.74065 0.74146 0.79571 1.00000
Ba10 Ba 0.25935 0.25854 0.20429 1.00000
V1 V 0.28763 0.25086 0.84731 1.00000
V2 V 0.71237 0.74914 0.15269 1.00000
V3 V 0.71237 0.25086 0.65269 1.00000
V4 V 0.28763 0.74914 0.34731 1.00000
V5 V 0.44716 0.75025 0.59145 1.00000
V6 V 0.55284 0.24975 0.40855 1.00000
V7 V 0.55284 0.75025 0.90855 1.00000
V8 V 0.44716 0.24975 0.09145 1.00000
Cd1 Cd 0.50000 0.24958 0.75000 1.00000
Cd2 Cd 0.50000 0.75042 0.25000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.14220 0.23410 0.98643 1.00000
Cl2 Cl 0.85780 0.76590 0.01357 1.00000
Cl3 Cl 0.85780 0.23410 0.51357 1.00000
Cl4 Cl 0.14220 0.76590 0.48643 1.00000
Cl5 Cl 0.00135 0.22271 0.36932 1.00000
Cl6 Cl 0.99865 0.77729 0.63068 1.00000
Cl7 Cl 0.99865 0.22271 0.13068 1.00000
Cl8 Cl 0.00135 0.77729 0.86932 1.00000
Cl9 Cl 0.13642 0.23308 0.60693 1.00000
Cl10 Cl 0.86358 0.76692 0.39307 1.00000
Cl11 Cl 0.86358 0.23308 0.89307 1.00000
Cl12 Cl 0.13642 0.76692 0.10693 1.00000
O1 O 0.37670 0.25059 0.96805 1.00000
O2 O 0.62330 0.74941 0.03195 1.00000
O3 O 0.62330 0.25059 0.53195 1.00000
O4 O 0.37670 0.74941 0.46805 1.00000
O5 O 0.20150 0.47917 0.82237 1.00000
O6 O 0.79850 0.52083 0.17763 1.00000
O7 O 0.79850 0.47917 0.67763 1.00000
O8 O 0.20150 0.52083 0.32237 1.00000
O9 O 0.40566 0.01452 0.13357 1.00000
O10 O 0.59434 0.98548 0.86643 1.00000
O11 O 0.59434 0.01452 0.36643 1.00000
O12 O 0.40566 0.98548 0.63357 1.00000
O13 O 0.35403 0.26411 0.77759 1.00000
O14 O 0.64597 0.73589 0.22241 1.00000
O15 O 0.64597 0.26411 0.72241 1.00000
O16 O 0.35403 0.73589 0.27759 1.00000
O17 O 0.20773 0.01336 0.82166 1.00000
O18 O 0.79227 0.98664 0.17834 1.00000
O19 O 0.79227 0.01336 0.67834 1.00000
O20 O 0.20773 0.98664 0.32166 1.00000
O21 O 0.40428 0.51477 0.63244 1.00000
O22 O 0.59572 0.48523 0.36756 1.00000
O23 O 0.59572 0.51477 0.86756 1.00000
O24 O 0.40428 0.48523 0.13244 1.00000
O25 O 0.41810 0.25006 0.37734 1.00000
O26 O 0.58190 0.74994 0.62266 1.00000
O27 O 0.58190 0.25006 0.12266 1.00000
O28 O 0.41810 0.74994 0.87734 1.00000
