CsCaV3Hg2O11
Alexandria ALEXAlex-ID: agm011168411 · Space group: P2_1/c (#14)
Basic Information
Formula
CsCaV3Hg2O11
Alex-ID
agm011168411
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,289.20
ų
Cell a
7.4692
Å
Cell b
12.0425
Å
Cell c
17.8506
Å
α angle
53.41
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsCaV3Hg2O11
Cs
4.00 · 5.6%
Ca
4.00 · 5.6%
V
12.00 · 16.7%
Hg
8.00 · 11.1%
O
44.00 · 61.1%
Energy & Stability
Energy above hull
0.0060
eV/atom
Formation energy
-2.1615
eV/atom
Corrected total energy
-497.5338
eV
Raw total energy
-446.4491
eV
Electronic Structure
Indirect band gap
2.4615
eV
Direct band gap
2.4727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E11_0_spg14
Decomposition
CaV2O6 Cs3V5O14 Ca2V2O7 HgO
Computed at
2024-12-05 14:49:45.659827
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: agm011168411).
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 agm011168411
data_agm011168411
_cell_length_a 7.46917
_cell_length_b 12.04246
_cell_length_c 17.85063
_cell_angle_alpha 53.41075
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1289.19514
_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
Cs1 Cs 0.52922 0.48527 0.17185 1.00000
Cs2 Cs 0.97078 0.48527 0.67185 1.00000
Cs3 Cs 0.47078 0.51473 0.82815 1.00000
Cs4 Cs 0.02922 0.51473 0.32815 1.00000
Ca1 Ca 0.53561 0.25797 0.50982 1.00000
Ca2 Ca 0.96439 0.25797 0.00982 1.00000
Ca3 Ca 0.46439 0.74203 0.49018 1.00000
Ca4 Ca 0.03561 0.74203 0.99018 1.00000
V1 V 0.35158 0.12460 0.37642 1.00000
V2 V 0.14842 0.12460 0.87642 1.00000
V3 V 0.64842 0.87540 0.62358 1.00000
V4 V 0.85158 0.87540 0.12358 1.00000
V5 V 0.04769 0.33877 0.19284 1.00000
V6 V 0.45231 0.33877 0.69284 1.00000
V7 V 0.95231 0.66123 0.80716 1.00000
V8 V 0.54769 0.66123 0.30716 1.00000
V9 V 0.45905 0.19261 0.07689 1.00000
V10 V 0.04095 0.19261 0.57689 1.00000
V11 V 0.54095 0.80739 0.92311 1.00000
V12 V 0.95905 0.80739 0.42311 1.00000
Hg1 Hg 0.84763 0.13825 0.41083 1.00000
Hg2 Hg 0.65237 0.13825 0.91083 1.00000
Hg3 Hg 0.15237 0.86175 0.58917 1.00000
Hg4 Hg 0.34763 0.86175 0.08917 1.00000
Hg5 Hg 0.21507 0.90038 0.25245 1.00000
Hg6 Hg 0.28493 0.90038 0.75245 1.00000
Hg7 Hg 0.78493 0.09962 0.74755 1.00000
Hg8 Hg 0.71507 0.09962 0.24755 1.00000
O1 O 0.40896 0.01093 0.15195 1.00000
O2 O 0.09104 0.01093 0.65195 1.00000
O3 O 0.59104 0.98907 0.84805 1.00000
O4 O 0.90896 0.98907 0.34805 1.00000
O5 O 0.88169 0.32063 0.27095 1.00000
O6 O 0.61831 0.32063 0.77095 1.00000
O7 O 0.11831 0.67937 0.72905 1.00000
O8 O 0.38169 0.67937 0.22905 1.00000
O9 O 0.24551 0.25256 0.26482 1.00000
O10 O 0.25449 0.25256 0.76482 1.00000
O11 O 0.75449 0.74744 0.73518 1.00000
O12 O 0.74551 0.74744 0.23518 1.00000
O13 O 0.18387 0.06507 0.46063 1.00000
O14 O 0.31613 0.06507 0.96063 1.00000
O15 O 0.81613 0.93493 0.53937 1.00000
O16 O 0.68387 0.93493 0.03937 1.00000
O17 O 0.09178 0.50978 0.11588 1.00000
O18 O 0.40822 0.50978 0.61588 1.00000
O19 O 0.90822 0.49022 0.88412 1.00000
O20 O 0.59178 0.49022 0.38412 1.00000
O21 O 0.44462 0.99241 0.37958 1.00000
O22 O 0.05538 0.99241 0.87958 1.00000
O23 O 0.55538 0.00759 0.62042 1.00000
O24 O 0.94462 0.00759 0.12042 1.00000
O25 O 0.97320 0.27060 0.13744 1.00000
O26 O 0.52680 0.27060 0.63744 1.00000
O27 O 0.02680 0.72940 0.86256 1.00000
O28 O 0.47320 0.72940 0.36256 1.00000
O29 O 0.27977 0.28925 0.01337 1.00000
O30 O 0.22023 0.28925 0.51337 1.00000
O31 O 0.72023 0.71075 0.98663 1.00000
O32 O 0.77977 0.71075 0.48663 1.00000
O33 O 0.51293 0.20682 0.39623 1.00000
O34 O 0.98707 0.20682 0.89623 1.00000
O35 O 0.48707 0.79318 0.60377 1.00000
O36 O 0.01293 0.79318 0.10377 1.00000
O37 O 0.63891 0.22802 0.00411 1.00000
O38 O 0.86109 0.22802 0.50411 1.00000
O39 O 0.36109 0.77198 0.99589 1.00000
O40 O 0.13891 0.77198 0.49589 1.00000
O41 O 0.52893 0.23797 0.15098 1.00000
O42 O 0.97107 0.23797 0.65098 1.00000
O43 O 0.47107 0.76203 0.84902 1.00000
O44 O 0.02893 0.76203 0.34902 1.00000
