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NaIn2Ga2H4(O2F3)2

Alexandria ALEX

Alex-ID: agm006258166 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaIn2Ga2H4(O2F3)2
Alex-ID
agm006258166
Elements
6
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.31
ų
Cell a
5.0392
Å
Cell b
6.8287
Å
Cell c
8.2444
Å
α angle
117.03
°
β angle
93.14
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2Ga2H4(O2F3)2
Na
1.00 · 5.3%
In
2.00 · 10.5%
Ga
2.00 · 10.5%
H
4.00 · 21.1%
O
4.00 · 21.1%
F
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-2.1064
eV/atom
Corrected total energy
-94.2539
eV
Raw total energy
-91.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4E4F6_1_spg2

Decomposition

InF2 NaIn2Ga3F12 GaHO2 H2O Na3GaF6 In

Computed at

2024-02-21 09:34:15

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: agm006258166).

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 agm006258166
data_agm006258166
_cell_length_a     5.03923
_cell_length_b     6.82866
_cell_length_c     8.24441
_cell_angle_alpha  117.02848
_cell_angle_beta   93.14386
_cell_angle_gamma  89.28369
_cell_volume       252.30969
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  In1 In 0.03911 0.73315 0.75451 1.00000
  In2 In 0.96089 0.26685 0.24549 1.00000
  Ga1 Ga 0.94135 0.72130 0.16357 1.00000
  Ga2 Ga 0.05865 0.27870 0.83643 1.00000
  H1 H 0.36987 0.48973 0.13587 1.00000
  H2 H 0.63013 0.51027 0.86413 1.00000
  H3 H 0.34919 0.90096 0.11624 1.00000
  H4 H 0.65081 0.09904 0.88376 1.00000
  O1 O 0.18003 0.44852 0.09420 1.00000
  O2 O 0.81997 0.55148 0.90580 1.00000
  O3 O 0.15856 0.89654 0.07749 1.00000
  O4 O 0.84144 0.10346 0.92251 1.00000
  F1 F 0.66933 0.94980 0.22129 1.00000
  F2 F 0.33067 0.05020 0.77871 1.00000
  F3 F 0.67758 0.56410 0.23338 1.00000
  F4 F 0.32242 0.43590 0.76662 1.00000
  F5 F 0.12339 0.82545 0.38833 1.00000
  F6 F 0.87661 0.17455 0.61167 1.00000
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