NaTiGa6Co2Si6B3H3O31
Alexandria ALEXAlex-ID: agm006782002 · Space group: Cm (#8)
Basic Information
Formula
NaTiGa6Co2Si6B3H3O31
Alex-ID
agm006782002
Elements
8
Sites
53
Space group
Cm (#8)
Crystal system
monoclinic
Volume
571.49
ų
Cell a
9.7246
Å
Cell b
9.7246
Å
Cell c
7.4540
Å
α angle
74.99
°
β angle
105.01
°
γ angle
66.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaTiGa6Co2Si6B3H3O31
Na
1.00 · 1.9%
Ti
1.00 · 1.9%
Ga
6.00 · 11.3%
Co
2.00 · 3.8%
Si
6.00 · 11.3%
B
3.00 · 5.7%
H
3.00 · 5.7%
O
31.00 · 58.5%
Energy & Stability
Energy above hull
0.0281
eV/atom
Formation energy
-2.5996
eV/atom
Corrected total energy
-395.4081
eV
Raw total energy
-369.8891
eV
Electronic Structure
Indirect band gap
0.8884
eV
Direct band gap
0.8900
eV
DOS at Fermi level
-0.1668
Total magnetisation
5.0000
μB
Additional Information
Prototype ID
ABC2D3E3F6G6H31_0_spg8
Decomposition
NaB5(H2O5)2 NaGaSi3O8 GaHO2 Ga2CoO4 Ga2O3 SiO2 TiO2 Co
Computed at
2025-01-14 22:55:49
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: agm006782002).
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 agm006782002
data_agm006782002
_cell_length_a 9.72460
_cell_length_b 9.72460
_cell_length_c 7.45400
_cell_angle_alpha 74.99270
_cell_angle_beta 105.00730
_cell_angle_gamma 66.75948
_cell_volume 571.48963
_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 0.01585 0.98415 0.77963 1.00000
Ti1 Ti 0.84011 0.15989 0.24369 1.00000
Ga1 Ga 0.44060 0.33481 0.09448 1.00000
Ga2 Ga 0.22144 0.44436 0.65035 1.00000
Ga3 Ga 0.32973 0.22217 0.42822 1.00000
Ga4 Ga 0.55564 0.77856 0.65035 1.00000
Ga5 Ga 0.66519 0.55940 0.09448 1.00000
Ga6 Ga 0.77783 0.67027 0.42822 1.00000
Co1 Co 0.00203 0.82998 0.42057 1.00000
Co2 Co 0.17002 0.99797 0.42057 1.00000
Si1 Si 0.62151 0.19096 0.81190 1.00000
Si2 Si 0.18761 0.62082 0.19547 1.00000
Si3 Si 0.19049 0.18638 0.00738 1.00000
Si4 Si 0.37918 0.81239 0.19547 1.00000
Si5 Si 0.80904 0.37849 0.81190 1.00000
Si6 Si 0.81362 0.80951 0.00738 1.00000
B1 B 0.66762 0.00468 0.43728 1.00000
B2 B 0.33060 0.66940 0.76954 1.00000
B3 B 0.99532 0.33238 0.43728 1.00000
H1 H 0.61934 0.38066 0.36658 1.00000
H2 H 0.00119 0.61050 0.75349 1.00000
H3 H 0.38950 0.99881 0.75349 1.00000
O1 O 0.43323 0.27907 0.64592 1.00000
O2 O 0.28230 0.43444 0.20916 1.00000
O3 O 0.28307 0.28188 0.92667 1.00000
O4 O 0.56556 0.71770 0.20916 1.00000
O5 O 0.72093 0.56677 0.64592 1.00000
O6 O 0.71812 0.71693 0.92667 1.00000
O7 O 0.51823 0.14768 0.35162 1.00000
O8 O 0.33394 0.51939 0.83350 1.00000
O9 O 0.14473 0.32666 0.50579 1.00000
O10 O 0.48061 0.66606 0.83350 1.00000
O11 O 0.85232 0.48177 0.35162 1.00000
O12 O 0.67334 0.85527 0.50579 1.00000
O13 O 0.80749 0.01400 0.45028 1.00000
O14 O 0.18819 0.81181 0.65086 1.00000
O15 O 0.98600 0.19251 0.45028 1.00000
O16 O 0.71737 0.28263 0.72470 1.00000
O17 O 0.00014 0.72468 0.01039 1.00000
O18 O 0.27532 0.99986 0.01039 1.00000
O19 O 0.72257 0.00051 0.83846 1.00000
O20 O 0.27841 0.72159 0.11899 1.00000
O21 O 0.99949 0.27743 0.83846 1.00000
O22 O 0.97991 0.02009 0.17631 1.00000
O23 O 0.62574 0.19999 0.02994 1.00000
O24 O 0.18161 0.61693 0.41093 1.00000
O25 O 0.19705 0.18111 0.22853 1.00000
O26 O 0.38307 0.81839 0.41093 1.00000
O27 O 0.80001 0.37426 0.02994 1.00000
O28 O 0.81889 0.80295 0.22853 1.00000
O29 O 0.61220 0.38780 0.23062 1.00000
O30 O 0.00100 0.60556 0.62411 1.00000
O31 O 0.39444 0.99900 0.62411 1.00000
