CsV2H2F11
Alexandria ALEXAlex-ID: agm006400501 · Space group: P-1 (#2)
Basic Information
Formula
CsV2H2F11
Alex-ID
agm006400501
Elements
4
Sites
64
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,058.07
ų
Cell a
10.9157
Å
Cell b
10.9829
Å
Cell c
11.2247
Å
α angle
76.63
°
β angle
63.86
°
γ angle
61.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsV2H2F11
Cs
4.00 · 6.3%
V
8.00 · 12.5%
H
8.00 · 12.5%
F
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8015
eV/atom
Corrected total energy
-344.0955
eV
Raw total energy
-330.6395
eV
Electronic Structure
Indirect band gap
1.5535
eV
Direct band gap
1.5544
eV
DOS at Fermi level
-0.0003
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C2D11_11_spg2
Decomposition
CsV2H2F11
Computed at
2025-03-06 20:35:48.116055
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: agm006400501).
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 agm006400501
data_agm006400501
_cell_length_a 10.91568
_cell_length_b 10.98291
_cell_length_c 11.22475
_cell_angle_alpha 76.62852
_cell_angle_beta 63.85833
_cell_angle_gamma 61.17697
_cell_volume 1058.07142
_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 0.57266 0.15610 0.20793 1.00000
Cs2 Cs 0.42734 0.84390 0.79207 1.00000
Cs3 Cs 0.25658 0.90351 0.46104 1.00000
Cs4 Cs 0.74342 0.09649 0.53896 1.00000
V1 V 0.03690 0.17587 0.11466 1.00000
V2 V 0.96310 0.82413 0.88534 1.00000
V3 V 0.85861 0.50177 0.32601 1.00000
V4 V 0.14139 0.49823 0.67399 1.00000
V5 V 0.62404 0.73250 0.10790 1.00000
V6 V 0.37596 0.26750 0.89210 1.00000
V7 V 0.80905 0.40872 0.89222 1.00000
V8 V 0.19095 0.59128 0.10778 1.00000
H1 H 0.14899 0.27829 0.38226 1.00000
H2 H 0.85101 0.72171 0.61774 1.00000
H3 H 0.94403 0.19540 0.67438 1.00000
H4 H 0.05597 0.80460 0.32562 1.00000
H5 H 0.27564 0.16831 0.60570 1.00000
H6 H 0.72436 0.83169 0.39430 1.00000
H7 H 0.55592 0.59093 0.54370 1.00000
H8 H 0.44408 0.40907 0.45630 1.00000
F1 F 0.92888 0.32749 0.24573 1.00000
F2 F 0.07112 0.67251 0.75427 1.00000
F3 F 0.90208 0.31545 0.02527 1.00000
F4 F 0.09792 0.68455 0.97472 1.00000
F5 F 0.89080 0.11642 0.21491 1.00000
F6 F 0.10920 0.88358 0.78509 1.00000
F7 F 0.15171 0.07915 0.20892 1.00000
F8 F 0.84829 0.92085 0.79108 1.00000
F9 F 0.18168 0.26367 0.00768 1.00000
F10 F 0.81832 0.73633 0.99232 1.00000
F11 F 0.12449 0.06215 0.98108 1.00000
F12 F 0.87551 0.93785 0.01892 1.00000
F13 F 0.75174 0.58949 0.21190 1.00000
F14 F 0.24826 0.41051 0.78810 1.00000
F15 F 0.02744 0.52906 0.17897 1.00000
F16 F 0.97256 0.47094 0.82103 1.00000
F17 F 0.78410 0.67135 0.39631 1.00000
F18 F 0.21590 0.32865 0.60369 1.00000
F19 F 0.98390 0.40847 0.41324 1.00000
F20 F 0.01610 0.59153 0.58676 1.00000
F21 F 0.69508 0.47371 0.45564 1.00000
F22 F 0.30492 0.52629 0.54436 1.00000
F23 F 0.68606 0.57372 0.00379 1.00000
F24 F 0.31394 0.42628 0.99621 1.00000
F25 F 0.47479 0.69040 0.22831 1.00000
F26 F 0.52521 0.30960 0.77169 1.00000
F27 F 0.57278 0.87047 0.21038 1.00000
F28 F 0.42722 0.12953 0.78962 1.00000
F29 F 0.54086 0.84862 0.99589 1.00000
F30 F 0.45914 0.15138 0.00411 1.00000
F31 F 0.74567 0.51338 0.76529 1.00000
F32 F 0.25433 0.48662 0.23471 1.00000
F33 F 0.93792 0.25334 0.78597 1.00000
F34 F 0.06208 0.74666 0.21403 1.00000
F35 F 0.66931 0.34536 0.98571 1.00000
F36 F 0.33069 0.65464 0.01429 1.00000
F37 F 0.24593 0.19887 0.36084 1.00000
F38 F 0.75407 0.80113 0.63916 1.00000
F39 F 0.95435 0.15606 0.59880 1.00000
F40 F 0.04565 0.84394 0.40120 1.00000
F41 F 0.31989 0.06837 0.60025 1.00000
F42 F 0.68011 0.93163 0.39975 1.00000
F43 F 0.46709 0.67114 0.59243 1.00000
F44 F 0.53291 0.32886 0.40757 1.00000
