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ZnIn4H4(O2F3)2

Alexandria ALEX

Alex-ID: agm006257948 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ZnIn4H4(O2F3)2
Alex-ID
agm006257948
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.35
ų
Cell a
5.2451
Å
Cell b
5.7653
Å
Cell c
11.3274
Å
α angle
100.83
°
β angle
120.42
°
γ angle
99.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn4H4(O2F3)2
Zn
1.00 · 5.3%
In
4.00 · 21.1%
H
4.00 · 21.1%
O
4.00 · 21.1%
F
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.0082
eV/atom
Corrected total energy
-91.8281
eV
Raw total energy
-89.0189
eV

Electronic Structure

Indirect band gap
1.7650
eV
Direct band gap
1.9117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D4E6_1_spg2

Decomposition

ZnHOF In(HO)3 InF2 In

Computed at

2024-02-23 02:16:09

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: agm006257948).

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 agm006257948
data_agm006257948
_cell_length_a     5.24510
_cell_length_b     5.76527
_cell_length_c     11.32738
_cell_angle_alpha  100.82836
_cell_angle_beta   120.42271
_cell_angle_gamma  99.87831
_cell_volume       275.35437
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  In1 In 0.81544 0.62383 0.17161 1.00000
  In2 In 0.18456 0.37617 0.82839 1.00000
  In3 In 0.17355 0.24601 0.42626 1.00000
  In4 In 0.82645 0.75399 0.57374 1.00000
  H1 H 0.77942 0.68123 0.92354 1.00000
  H2 H 0.22058 0.31877 0.07646 1.00000
  H3 H 0.50151 0.91434 0.22008 1.00000
  H4 H 0.49849 0.08566 0.77992 1.00000
  O1 O 0.63711 0.67590 0.95757 1.00000
  O2 O 0.36289 0.32410 0.04243 1.00000
  O3 O 0.66214 0.94402 0.19660 1.00000
  O4 O 0.33786 0.05598 0.80340 1.00000
  F1 F 0.91860 0.56397 0.36684 1.00000
  F2 F 0.08140 0.43603 0.63316 1.00000
  F3 F 0.94900 0.30699 0.11491 1.00000
  F4 F 0.05100 0.69301 0.88509 1.00000
  F5 F 0.26705 0.86223 0.27117 1.00000
  F6 F 0.73295 0.13777 0.72883 1.00000
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