Na4Ca4Be4InSi7(O6F)4
Alexandria ALEXAlex-ID: agm010239188 · Space group: I-4 (#82)
Basic Information
Formula
Na4Ca4Be4InSi7(O6F)4
Alex-ID
agm010239188
Elements
7
Sites
48
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
579.86
ų
Cell a
9.1075
Å
Cell b
9.1075
Å
Cell c
9.1075
Å
α angle
107.73
°
β angle
107.73
°
γ angle
113.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4Ca4Be4InSi7(O6F)4
Na
4.00 · 8.3%
Ca
4.00 · 8.3%
Be
4.00 · 8.3%
In
1.00 · 2.1%
Si
7.00 · 14.6%
O
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.0382
eV/atom
Formation energy
-3.1531
eV/atom
Corrected total energy
-344.9456
eV
Raw total energy
-328.0906
eV
Electronic Structure
Indirect band gap
0.1150
eV
Direct band gap
0.1222
eV
DOS at Fermi level
13.8152
Total magnetisation
1.3098
μB
Additional Information
Prototype ID
AB4C4D4E4F7G24_0_spg82
Decomposition
NaO4 NaCaBeSi2O6F Ca4Si2O7F2 NaF Na2Be(SiO3)2 BeO In2O3
Computed at
2024-12-20 21:57:23
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: agm010239188).
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 agm010239188
data_agm010239188
_cell_length_a 9.10753
_cell_length_b 9.10753
_cell_length_c 9.10753
_cell_angle_alpha 107.72739
_cell_angle_beta 107.72739
_cell_angle_gamma 113.01817
_cell_volume 579.85824
_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 0.49920 0.32756 0.33525 1.00000
Na2 Na 0.99231 0.16395 0.66475 1.00000
Na3 Na 0.83605 0.50080 0.82836 1.00000
Na4 Na 0.67244 0.00769 0.17164 1.00000
Ca1 Ca 0.48870 0.65212 0.64730 1.00000
Ca2 Ca 0.00482 0.84140 0.35270 1.00000
Ca3 Ca 0.15860 0.51130 0.16342 1.00000
Ca4 Ca 0.34788 0.99518 0.83658 1.00000
Be1 Be 0.57259 0.71832 0.35091 1.00000
Be2 Be 0.36740 0.22167 0.64909 1.00000
Be3 Be 0.77833 0.42741 0.14573 1.00000
Be4 Be 0.28168 0.63260 0.85427 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.49004 0.99004 0.50000 1.00000
Si2 Si 0.00996 0.50996 0.50000 1.00000
Si3 Si 0.84963 0.70874 0.61873 1.00000
Si4 Si 0.09001 0.23090 0.38127 1.00000
Si5 Si 0.76910 0.15037 0.85911 1.00000
Si6 Si 0.29126 0.90999 0.14089 1.00000
Si7 Si 0.50000 0.50000 0.00000 1.00000
O1 O 0.23276 0.38217 0.35657 1.00000
O2 O 0.02559 0.87619 0.64343 1.00000
O3 O 0.12381 0.76724 0.14940 1.00000
O4 O 0.61783 0.97441 0.85060 1.00000
O5 O 0.82146 0.74113 0.79492 1.00000
O6 O 0.94621 0.02654 0.20508 1.00000
O7 O 0.97346 0.17854 0.91967 1.00000
O8 O 0.25887 0.05379 0.08033 1.00000
O9 O 0.44536 0.78066 0.42224 1.00000
O10 O 0.35842 0.02312 0.57776 1.00000
O11 O 0.97688 0.55464 0.33530 1.00000
O12 O 0.21934 0.64158 0.66470 1.00000
O13 O 0.43364 0.54231 0.14934 1.00000
O14 O 0.39297 0.28430 0.85066 1.00000
O15 O 0.71570 0.56636 0.10867 1.00000
O16 O 0.45769 0.60703 0.89133 1.00000
O17 O 0.64878 0.64311 0.47226 1.00000
O18 O 0.17084 0.17652 0.52774 1.00000
O19 O 0.82348 0.35122 0.99432 1.00000
O20 O 0.35689 0.82916 0.00568 1.00000
O21 O 0.86505 0.52403 0.57028 1.00000
O22 O 0.95376 0.29478 0.42972 1.00000
O23 O 0.70522 0.13495 0.65898 1.00000
O24 O 0.47597 0.04624 0.34102 1.00000
F1 F 0.51866 0.37297 0.63785 1.00000
F2 F 0.73511 0.88080 0.36215 1.00000
F3 F 0.11920 0.48134 0.85431 1.00000
F4 F 0.62703 0.26489 0.14569 1.00000
