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VZnH14(O2F)4

Alexandria ALEX

Alex-ID: agm005278529 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VZnH14(O2F)4
Alex-ID
agm005278529
Elements
5
Sites
112
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,014.45
ų
Cell a
6.5240
Å
Cell b
11.1180
Å
Cell c
14.2337
Å
α angle
90.39
°
β angle
89.17
°
γ angle
79.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnH14(O2F)4
V
4.00 · 3.6%
Zn
4.00 · 3.6%
H
56.00 · 50.0%
O
32.00 · 28.6%
F
16.00 · 14.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.7260
eV/atom
Corrected total energy
-597.7192
eV
Raw total energy
-568.5180
eV

Electronic Structure

Indirect band gap
2.6022
eV
Direct band gap
2.6022
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D8E14_0_spg2

Decomposition

VZnH12(OF)6 VH6(OF)3 ZnF2 V2Zn2O7 H2O

Computed at

2024-10-19 22:15:13

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: agm005278529).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005278529
data_agm005278529
_cell_length_a     6.52398
_cell_length_b     11.11804
_cell_length_c     14.23374
_cell_angle_alpha  90.38860
_cell_angle_beta   89.17462
_cell_angle_gamma  79.33868
_cell_volume       1014.45500
_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
  V1 V 0.49360 0.23816 0.26622 1.00000
  V2 V 0.50640 0.76184 0.73378 1.00000
  V3 V 0.48759 0.73442 0.24343 1.00000
  V4 V 0.51241 0.26558 0.75657 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.60117 0.09787 0.06481 1.00000
  H2 H 0.39883 0.90213 0.93519 1.00000
  H3 H 0.59868 0.10881 0.95327 1.00000
  H4 H 0.40132 0.89119 0.04673 1.00000
  H5 H 0.04086 0.84978 0.84596 1.00000
  H6 H 0.95914 0.15022 0.15404 1.00000
  H7 H 0.80002 0.86924 0.87747 1.00000
  H8 H 0.19998 0.13076 0.12253 1.00000
  H9 H 0.81299 0.85606 0.12415 1.00000
  H10 H 0.18701 0.14394 0.87585 1.00000
  H11 H 0.04174 0.86455 0.16279 1.00000
  H12 H 0.95826 0.13545 0.83721 1.00000
  H13 H 0.66272 0.68967 0.04158 1.00000
  H14 H 0.33722 0.31033 0.95842 1.00000
  H15 H 0.60924 0.62876 0.94449 1.00000
  H16 H 0.39076 0.37124 0.05551 1.00000
  H17 H 0.75373 0.37463 0.90475 1.00000
  H18 H 0.24627 0.62537 0.09525 1.00000
  H19 H 0.92951 0.27770 0.94986 1.00000
  H20 H 0.07049 0.72230 0.05014 1.00000
  H21 H 0.04121 0.40694 0.17946 1.00000
  H22 H 0.95879 0.59306 0.82054 1.00000
  H23 H 0.80352 0.37340 0.37673 1.00000
  H24 H 0.19648 0.62660 0.62327 1.00000
  H25 H 0.04390 0.35558 0.34333 1.00000
  H26 H 0.95610 0.64442 0.65667 1.00000
  H27 H 0.59780 0.60697 0.45151 1.00000
  H28 H 0.40220 0.39303 0.54849 1.00000
  H29 H 0.59471 0.59048 0.56274 1.00000
  H30 H 0.40529 0.40952 0.43726 1.00000
  H31 H 0.81870 0.34855 0.61772 1.00000
  H32 H 0.18130 0.65145 0.38228 1.00000
  H33 H 0.04549 0.35616 0.65942 1.00000
  H34 H 0.95451 0.64384 0.34058 1.00000
  H35 H 0.93329 0.08550 0.31901 1.00000
  H36 H 0.06671 0.91450 0.68099 1.00000
  H37 H 0.09235 0.22906 0.53260 1.00000
  H38 H 0.90765 0.77094 0.46740 1.00000
  H39 H 0.37783 0.86976 0.55272 1.00000
  H40 H 0.62217 0.13024 0.44728 1.00000
  H41 H 0.33657 0.81384 0.45165 1.00000
  H42 H 0.66343 0.18616 0.54835 1.00000
  H43 H 0.52720 0.97164 0.31479 1.00000
  H44 H 0.47280 0.02836 0.68521 1.00000
  H45 H 0.67663 0.87406 0.37382 1.00000
  H46 H 0.32336 0.12594 0.62618 1.00000
  H47 H 0.69001 0.38700 0.14125 1.00000
  H48 H 0.30999 0.61300 0.85875 1.00000
  H49 H 0.48157 0.46484 0.17929 1.00000
  H50 H 0.51843 0.53516 0.82071 1.00000
  H51 H 0.10386 0.96084 0.31454 1.00000
  H52 H 0.89614 0.03916 0.68546 1.00000
  H53 H 0.87867 0.53253 0.18575 1.00000
  H54 H 0.12133 0.46747 0.81425 1.00000
  H55 H 0.25604 0.15227 0.45956 1.00000
  H56 H 0.74396 0.84773 0.54044 1.00000
  O1 O 0.68246 0.07191 0.00633 1.00000
  O2 O 0.31754 0.92809 0.99367 1.00000
  O3 O 0.94213 0.87315 0.89920 1.00000
  O4 O 0.05787 0.12685 0.10080 1.00000
  O5 O 0.95593 0.86543 0.10552 1.00000
  O6 O 0.04407 0.13457 0.89448 1.00000
  O7 O 0.71484 0.62570 0.99450 1.00000
  O8 O 0.28516 0.37430 0.00550 1.00000
  O9 O 0.84393 0.36040 0.96079 1.00000
  O10 O 0.15607 0.63960 0.03921 1.00000
  O11 O 0.92672 0.45932 0.14508 1.00000
  O12 O 0.07328 0.54068 0.85492 1.00000
  O13 O 0.94732 0.37443 0.39810 1.00000
  O14 O 0.05268 0.62557 0.60190 1.00000
  O15 O 0.68253 0.57156 0.50478 1.00000
  O16 O 0.31747 0.42844 0.49522 1.00000
  O17 O 0.96267 0.35813 0.60099 1.00000
  O18 O 0.03733 0.64187 0.39901 1.00000
  O19 O 0.02533 0.02441 0.35717 1.00000
  O20 O 0.97467 0.97559 0.64283 1.00000
  O21 O 0.18134 0.14742 0.51993 1.00000
  O22 O 0.81866 0.85258 0.48007 1.00000
  O23 O 0.28782 0.88153 0.49654 1.00000
  O24 O 0.71218 0.11847 0.50346 1.00000
  O25 O 0.60532 0.88668 0.31236 1.00000
  O26 O 0.39468 0.11332 0.68764 1.00000
  O27 O 0.54278 0.38061 0.15555 1.00000
  O28 O 0.45722 0.61939 0.84445 1.00000
  O29 O 0.39690 0.61787 0.19482 1.00000
  O30 O 0.60310 0.38213 0.80518 1.00000
  O31 O 0.45725 0.14147 0.35266 1.00000
  O32 O 0.54275 0.85853 0.64734 1.00000
  F1 F 0.44584 0.14309 0.15651 1.00000
  F2 F 0.55416 0.85691 0.84349 1.00000
  F3 F 0.79244 0.18474 0.24526 1.00000
  F4 F 0.20756 0.81526 0.75474 1.00000
  F5 F 0.55691 0.36906 0.34781 1.00000
  F6 F 0.44309 0.63094 0.65219 1.00000
  F7 F 0.21066 0.33064 0.25412 1.00000
  F8 F 0.78934 0.66936 0.74588 1.00000
  F9 F 0.77910 0.65215 0.25765 1.00000
  F10 F 0.22090 0.34785 0.74235 1.00000
  F11 F 0.42245 0.69491 0.37568 1.00000
  F12 F 0.57755 0.30509 0.62432 1.00000
  F13 F 0.22769 0.85537 0.24232 1.00000
  F14 F 0.77231 0.14463 0.75768 1.00000
  F15 F 0.57494 0.80655 0.12643 1.00000
  F16 F 0.42506 0.19345 0.87357 1.00000
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