GaH12N3(OF2)3
Alexandria ALEXAlex-ID: agm005286234 · Space group: P-1 (#2)
Basic Information
Formula
GaH12N3(OF2)3
Alex-ID
agm005286234
Elements
5
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
464.11
ų
Cell a
6.5958
Å
Cell b
7.5302
Å
Cell c
10.6575
Å
α angle
87.30
°
β angle
72.04
°
γ angle
67.61
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
GaH12N3(OF2)3
Ga
2.00 · 4.0%
H
24.00 · 48.0%
N
6.00 · 12.0%
O
6.00 · 12.0%
F
12.00 · 24.0%
Energy & Stability
Energy above hull
0.1951
eV/atom
Formation energy
-1.3885
eV/atom
Corrected total energy
-247.7497
eV
Raw total energy
-243.5360
eV
Electronic Structure
Indirect band gap
4.9953
eV
Direct band gap
5.0498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3D6E12_6_spg2
Decomposition
GaH10N2OF5 H3OF H2O GaF3 N2
Computed at
2023-06-10 06:03:04.611676
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: agm005286234).
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 agm005286234
data_agm005286234
_cell_length_a 6.59581
_cell_length_b 7.53024
_cell_length_c 10.65747
_cell_angle_alpha 87.29558
_cell_angle_beta 72.04232
_cell_angle_gamma 67.61319
_cell_volume 464.11141
_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
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
H1 H 0.35739 0.18010 0.90068 1.00000
H2 H 0.64261 0.81990 0.09932 1.00000
H3 H 0.41351 0.35628 0.80789 1.00000
H4 H 0.58649 0.64372 0.19211 1.00000
H5 H 0.60555 0.21746 0.88420 1.00000
H6 H 0.39445 0.78254 0.11580 1.00000
H7 H 0.22197 0.54732 0.98172 1.00000
H8 H 0.77803 0.45268 0.01828 1.00000
H9 H 0.69574 0.66576 0.69403 1.00000
H10 H 0.30426 0.33424 0.30597 1.00000
H11 H 0.94624 0.70238 0.67071 1.00000
H12 H 0.05376 0.29762 0.32929 1.00000
H13 H 0.77674 0.68774 0.83080 1.00000
H14 H 0.22326 0.31226 0.16920 1.00000
H15 H 0.12429 0.42253 0.68946 1.00000
H16 H 0.87571 0.57747 0.31054 1.00000
H17 H 0.67926 0.87538 0.35346 1.00000
H18 H 0.32074 0.12462 0.64654 1.00000
H19 H 0.91619 0.93321 0.27882 1.00000
H20 H 0.08381 0.06679 0.72118 1.00000
H21 H 0.66020 0.10642 0.36950 1.00000
H22 H 0.33980 0.89358 0.63050 1.00000
H23 H 0.97736 0.81879 0.46351 1.00000
H24 H 0.02264 0.18121 0.53649 1.00000
N1 N 0.42897 0.28652 0.89307 1.00000
N2 N 0.57103 0.71348 0.10693 1.00000
N3 N 0.83426 0.64313 0.73069 1.00000
N4 N 0.16574 0.35687 0.26931 1.00000
N5 N 0.76760 0.95949 0.36276 1.00000
N6 N 0.23240 0.04051 0.63724 1.00000
O1 O 0.31528 0.41542 0.00845 1.00000
O2 O 0.68472 0.58458 0.99155 1.00000
O3 O 0.95658 0.44074 0.71997 1.00000
O4 O 0.04342 0.55926 0.28003 1.00000
O5 O 0.82165 0.92507 0.48293 1.00000
O6 O 0.17835 0.07493 0.51707 1.00000
F1 F 0.87749 0.07545 0.85129 1.00000
F2 F 0.12251 0.92455 0.14871 1.00000
F3 F 0.70659 0.00221 0.11088 1.00000
F4 F 0.29341 0.99779 0.88912 1.00000
F5 F 0.91041 0.26544 0.05788 1.00000
F6 F 0.08959 0.73456 0.94212 1.00000
F7 F 0.60615 0.64830 0.35579 1.00000
F8 F 0.39385 0.35170 0.64421 1.00000
F9 F 0.81532 0.33469 0.47321 1.00000
F10 F 0.18468 0.66531 0.52679 1.00000
F11 F 0.49063 0.33129 0.37474 1.00000
F12 F 0.50937 0.66871 0.62526 1.00000
