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Zr4H22N4O3F20

Alexandria ALEX

Alex-ID: agm006232452 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Zr4H22N4O3F20
Alex-ID
agm006232452
Elements
5
Sites
106
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,086.95
ų
Cell a
12.4616
Å
Cell b
12.4616
Å
Cell c
15.2268
Å
α angle
61.34
°
β angle
61.34
°
γ angle
32.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4H22N4O3F20
Zr
8.00 · 7.5%
H
44.00 · 41.5%
N
8.00 · 7.5%
O
6.00 · 5.7%
F
40.00 · 37.7%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
-2.1000
eV/atom
Corrected total energy
-583.7273
eV
Raw total energy
-579.5136
eV

Electronic Structure

Indirect band gap
2.7016
eV
Direct band gap
2.7016
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B4C4D20E22_0_spg9

Decomposition

ZrH6NOF5 ZrH8(NF3)2 ZrF4

Computed at

2024-11-08 05:58:10

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: agm006232452).

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 agm006232452
data_agm006232452
_cell_length_a     12.46162
_cell_length_b     12.46162
_cell_length_c     15.22684
_cell_angle_alpha  61.33554
_cell_angle_beta   61.33554
_cell_angle_gamma  32.03597
_cell_volume       1086.94637
_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
  Zr1 Zr 0.97558 0.01541 0.51169 1.00000
  Zr2 Zr 0.01541 0.97558 0.01169 1.00000
  Zr3 Zr 0.13788 0.16329 0.27236 1.00000
  Zr4 Zr 0.16329 0.13788 0.77236 1.00000
  Zr5 Zr 0.33252 0.23265 0.33485 1.00000
  Zr6 Zr 0.23265 0.33252 0.83485 1.00000
  Zr7 Zr 0.45999 0.41695 0.09418 1.00000
  Zr8 Zr 0.41695 0.45999 0.59418 1.00000
  H1 H 0.56276 0.71142 0.84951 1.00000
  H2 H 0.71142 0.56276 0.34951 1.00000
  H3 H 0.65197 0.59922 0.94368 1.00000
  H4 H 0.59922 0.65197 0.44368 1.00000
  H5 H 0.73916 0.56498 0.90145 1.00000
  H6 H 0.56498 0.73916 0.40145 1.00000
  H7 H 0.83018 0.76153 0.70992 1.00000
  H8 H 0.76153 0.83018 0.20992 1.00000
  H9 H 0.52941 0.50056 0.22658 1.00000
  H10 H 0.50056 0.52941 0.72658 1.00000
  H11 H 0.46045 0.65544 0.27391 1.00000
  H12 H 0.65544 0.46045 0.77391 1.00000
  H13 H 0.47640 0.49079 0.35629 1.00000
  H14 H 0.49079 0.47640 0.85629 1.00000
  H15 H 0.68713 0.40387 0.28696 1.00000
  H16 H 0.40387 0.68713 0.78696 1.00000
  H17 H 0.03244 0.71647 0.33529 1.00000
  H18 H 0.71647 0.03244 0.83529 1.00000
  H19 H 0.79385 0.94425 0.31726 1.00000
  H20 H 0.94425 0.79385 0.81726 1.00000
  H21 H 0.90575 0.91231 0.37875 1.00000
  H22 H 0.91231 0.90575 0.87875 1.00000
  H23 H 0.97501 0.90863 0.25146 1.00000
  H24 H 0.90863 0.97501 0.75146 1.00000
  H25 H 0.77058 0.91770 0.59801 1.00000
  H26 H 0.91770 0.77058 0.09801 1.00000
  H27 H 0.76727 0.77285 0.62308 1.00000
  H28 H 0.77285 0.76727 0.12308 1.00000
  H29 H 0.09950 0.55742 0.53114 1.00000
  H30 H 0.55742 0.09950 0.03114 1.00000
  H31 H 0.97017 0.58717 0.18767 1.00000
  H32 H 0.58717 0.97017 0.68767 1.00000
  H33 H 0.88727 0.61034 0.50099 1.00000
  H34 H 0.61034 0.88727 0.00099 1.00000
  H35 H 0.82980 0.55364 0.61346 1.00000
  H36 H 0.55364 0.82980 0.11346 1.00000
  H37 H 0.14509 0.01446 0.65978 1.00000
  H38 H 0.01446 0.14509 0.15978 1.00000
  H39 H 0.28142 0.02261 0.58812 1.00000
  H40 H 0.02261 0.28142 0.08812 1.00000
  H41 H 0.40815 0.15456 0.51920 1.00000
  H42 H 0.15456 0.40815 0.01920 1.00000
  H43 H 0.42679 0.28141 0.44773 1.00000
  H44 H 0.28141 0.42679 0.94773 1.00000
  N1 N 0.83911 0.40311 0.55180 1.00000
  N2 N 0.40311 0.83911 0.05180 1.00000
  N3 N 0.53615 0.51374 0.28613 1.00000
  N4 N 0.51374 0.53615 0.78613 1.00000
  N5 N 0.92785 0.87129 0.32072 1.00000
  N6 N 0.87129 0.92785 0.82072 1.00000
  N7 N 0.73862 0.85528 0.65529 1.00000
  N8 N 0.85528 0.73862 0.15529 1.00000
  O1 O 0.78987 0.66704 0.56375 1.00000
  O2 O 0.66704 0.78987 0.06375 1.00000
  O3 O 0.23952 0.99493 0.66066 1.00000
  O4 O 0.99493 0.23952 0.16066 1.00000
  O5 O 0.45665 0.17826 0.44853 1.00000
  O6 O 0.17826 0.45665 0.94853 1.00000
  F1 F 0.33825 0.69384 0.98062 1.00000
  F2 F 0.69384 0.33825 0.48062 1.00000
  F3 F 0.48957 0.78162 0.79523 1.00000
  F4 F 0.78162 0.48957 0.29523 1.00000
  F5 F 0.08981 0.00005 0.84438 1.00000
  F6 F 0.00005 0.08981 0.34438 1.00000
  F7 F 0.55382 0.46860 0.12394 1.00000
  F8 F 0.46860 0.55382 0.62394 1.00000
  F9 F 0.14103 0.70054 0.13243 1.00000
  F10 F 0.70054 0.14103 0.63243 1.00000
  F11 F 0.42099 0.41513 0.97765 1.00000
  F12 F 0.41513 0.42099 0.47765 1.00000
  F13 F 0.06565 0.37045 0.31577 1.00000
  F14 F 0.37045 0.06565 0.81577 1.00000
  F15 F 0.10483 0.09659 0.93470 1.00000
  F16 F 0.09659 0.10483 0.43470 1.00000
  F17 F 0.31499 0.14102 0.64009 1.00000
  F18 F 0.14102 0.31499 0.14009 1.00000
  F19 F 0.37126 0.88375 0.23446 1.00000
  F20 F 0.88375 0.37126 0.73446 1.00000
  F21 F 0.08481 0.51202 0.38113 1.00000
  F22 F 0.51202 0.08481 0.88113 1.00000
  F23 F 0.74267 0.09462 0.12272 1.00000
  F24 F 0.09462 0.74267 0.62272 1.00000
  F25 F 0.73504 0.28885 0.96867 1.00000
  F26 F 0.28885 0.73504 0.46867 1.00000
  F27 F 0.42558 0.35670 0.25921 1.00000
  F28 F 0.35670 0.42558 0.75921 1.00000
  F29 F 0.64195 0.96667 0.30575 1.00000
  F30 F 0.96667 0.64195 0.80575 1.00000
  F31 F 0.40047 0.02373 0.28585 1.00000
  F32 F 0.02373 0.40047 0.78585 1.00000
  F33 F 0.33945 0.32581 0.17115 1.00000
  F34 F 0.32581 0.33945 0.67115 1.00000
  F35 F 0.02319 0.00598 0.12886 1.00000
  F36 F 0.00598 0.02319 0.62886 1.00000
  F37 F 0.96630 0.88023 0.97757 1.00000
  F38 F 0.88023 0.96630 0.47757 1.00000
  F39 F 0.31086 0.09622 0.46791 1.00000
  F40 F 0.09622 0.31086 0.96791 1.00000
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