Ca3Ga2H6Se(OF)8
Alexandria ALEXAlex-ID: agm006263191 · Space group: C2/c (#15)
Basic Information
Formula
Ca3Ga2H6Se(OF)8
Alex-ID
agm006263191
Elements
6
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
657.62
ų
Cell a
8.4929
Å
Cell b
8.4929
Å
Cell c
10.2276
Å
α angle
87.96
°
β angle
92.04
°
γ angle
116.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga2H6Se(OF)8
Ca
6.00 · 10.7%
Ga
4.00 · 7.1%
H
12.00 · 21.4%
Se
2.00 · 3.6%
O
16.00 · 28.6%
F
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0081
eV/atom
Formation energy
-2.5148
eV/atom
Corrected total energy
-312.8779
eV
Raw total energy
-301.6412
eV
Electronic Structure
Indirect band gap
4.2430
eV
Direct band gap
4.2503
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0061
μB
Additional Information
Prototype ID
AB2C3D6E8F8_0_spg15
Decomposition
CaGa6H12(SeO7)4 GaH10SeO9F CaGaF5 CaF2 Ga2O3
Computed at
2024-12-21 15:20:06
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: agm006263191).
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 agm006263191
data_agm006263191
_cell_length_a 8.49293
_cell_length_b 8.49293
_cell_length_c 10.22757
_cell_angle_alpha 87.95833
_cell_angle_beta 92.04167
_cell_angle_gamma 116.84679
_cell_volume 657.62422
_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
Ca1 Ca 0.96098 0.96098 0.75000 1.00000
Ca2 Ca 0.03902 0.03902 0.25000 1.00000
Ca3 Ca 0.53398 0.02288 0.80861 1.00000
Ca4 Ca 0.02288 0.53398 0.69139 1.00000
Ca5 Ca 0.46602 0.97712 0.19139 1.00000
Ca6 Ca 0.97712 0.46602 0.30861 1.00000
Ga1 Ga 0.09723 0.69829 0.01424 1.00000
Ga2 Ga 0.69829 0.09723 0.48576 1.00000
Ga3 Ga 0.30171 0.90277 0.51424 1.00000
Ga4 Ga 0.90277 0.30171 0.98576 1.00000
H1 H 0.50231 0.23261 0.57942 1.00000
H2 H 0.23261 0.50231 0.92058 1.00000
H3 H 0.49769 0.76739 0.42058 1.00000
H4 H 0.76739 0.49769 0.07942 1.00000
H5 H 0.58030 0.69476 0.87436 1.00000
H6 H 0.69476 0.58030 0.62564 1.00000
H7 H 0.41970 0.30524 0.12564 1.00000
H8 H 0.30524 0.41970 0.37436 1.00000
H9 H 0.69402 0.83354 0.98015 1.00000
H10 H 0.83354 0.69402 0.51985 1.00000
H11 H 0.30598 0.16646 0.01985 1.00000
H12 H 0.16646 0.30598 0.48015 1.00000
Se1 Se 0.65436 0.65436 0.25000 1.00000
Se2 Se 0.34564 0.34564 0.75000 1.00000
O1 O 0.50760 0.11740 0.57478 1.00000
O2 O 0.11740 0.50760 0.92522 1.00000
O3 O 0.49240 0.88260 0.42522 1.00000
O4 O 0.88260 0.49240 0.07478 1.00000
O5 O 0.66833 0.82098 0.88538 1.00000
O6 O 0.82098 0.66833 0.61462 1.00000
O7 O 0.33167 0.17902 0.11462 1.00000
O8 O 0.17902 0.33167 0.38538 1.00000
O9 O 0.49549 0.40900 0.63284 1.00000
O10 O 0.84836 0.68380 0.31966 1.00000
O11 O 0.50451 0.59100 0.36716 1.00000
O12 O 0.59100 0.50451 0.13284 1.00000
O13 O 0.31620 0.15164 0.81966 1.00000
O14 O 0.15164 0.31620 0.68034 1.00000
O15 O 0.68380 0.84836 0.18034 1.00000
O16 O 0.40900 0.49549 0.86716 1.00000
F1 F 0.26152 0.99028 0.34404 1.00000
F2 F 0.79088 0.31654 0.81493 1.00000
F3 F 0.68346 0.20912 0.31493 1.00000
F4 F 0.20912 0.68346 0.18507 1.00000
F5 F 0.33748 0.87167 0.97810 1.00000
F6 F 0.87167 0.33748 0.52190 1.00000
F7 F 0.66252 0.12833 0.02190 1.00000
F8 F 0.12833 0.66252 0.47810 1.00000
F9 F 0.13350 0.96426 0.58084 1.00000
F10 F 0.96426 0.13350 0.91916 1.00000
F11 F 0.86650 0.03574 0.41916 1.00000
F12 F 0.03574 0.86650 0.08084 1.00000
F13 F 0.73848 0.00972 0.65596 1.00000
F14 F 0.00972 0.73848 0.84404 1.00000
F15 F 0.99028 0.26152 0.15596 1.00000
F16 F 0.31654 0.79088 0.68507 1.00000
