Ca10Al6Si13N30
Alexandria ALEXAlex-ID: agm003273668 · Space group: P1 (#1)
Basic Information
Formula
Ca10Al6Si13N30
Alex-ID
agm003273668
Elements
4
Sites
59
Space group
P1 (#1)
Crystal system
triclinic
Volume
702.95
ų
Cell a
5.0590
Å
Cell b
5.6657
Å
Cell c
24.6274
Å
α angle
84.78
°
β angle
89.85
°
γ angle
90.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca10Al6Si13N30
Ca
10.00 · 16.9%
Al
6.00 · 10.2%
Si
13.00 · 22.0%
N
30.00 · 50.8%
Energy & Stability
Energy above hull
0.0601
eV/atom
Formation energy
-1.4112
eV/atom
Corrected total energy
-434.8303
eV
Raw total energy
-434.8302
eV
Electronic Structure
Indirect band gap
1.8362
eV
Direct band gap
1.8428
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0774
μB
Additional Information
Prototype ID
A6B10C13D30_0_spg1
Decomposition
CaSiN2 CaAlSiN3 Ca2Si5N8
Computed at
2022-05-04 20:50:00.418240
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: agm003273668).
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 agm003273668
data_agm003273668
_cell_length_a 5.05904
_cell_length_b 5.66566
_cell_length_c 24.62735
_cell_angle_alpha 84.77606
_cell_angle_beta 89.85416
_cell_angle_gamma 90.02071
_cell_volume 702.95445
_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 0.50151 0.52996 0.60699 1.00000
Ca2 Ca 0.49539 0.29320 0.99237 1.00000
Ca3 Ca 0.46323 0.89903 0.81323 1.00000
Ca4 Ca 0.50372 0.12200 0.39967 1.00000
Ca5 Ca 0.50979 0.71311 0.19757 1.00000
Ca6 Ca 0.98337 0.32098 0.81144 1.00000
Ca7 Ca 0.00445 0.62627 0.96767 1.00000
Ca8 Ca 0.00412 0.07707 0.19735 1.00000
Ca9 Ca 0.99998 0.50490 0.40053 1.00000
Ca10 Ca 0.99977 0.89467 0.59605 1.00000
Al1 Al 0.03155 0.94168 0.47003 1.00000
Al2 Al 0.52963 0.68362 0.32955 1.00000
Al3 Al 0.52448 0.01616 0.67178 1.00000
Al4 Al 0.53258 0.61857 0.47292 1.00000
Al5 Al 0.52767 0.78890 0.06684 1.00000
Al6 Al 0.53243 0.21315 0.26729 1.00000
Si1 Si 0.97817 0.14798 0.93056 1.00000
Si2 Si 0.01830 0.82264 0.73062 1.00000
Si3 Si 0.02916 0.40699 0.53439 1.00000
Si4 Si 0.02655 0.33170 0.67265 1.00000
Si5 Si 0.03972 0.00262 0.32797 1.00000
Si6 Si 0.03231 0.57735 0.12805 1.00000
Si7 Si 0.04120 0.52451 0.26738 1.00000
Si8 Si 0.03328 0.09925 0.06776 1.00000
Si9 Si 0.49318 0.84825 0.93042 1.00000
Si10 Si 0.52460 0.09646 0.53212 1.00000
Si11 Si 0.51604 0.49152 0.73508 1.00000
Si12 Si 0.49858 0.39665 0.87539 1.00000
Si13 Si 0.52698 0.26530 0.12838 1.00000
N1 N 0.31675 0.13608 0.90849 1.00000
N2 N 0.37085 0.37910 0.52167 1.00000
N3 N 0.36386 0.76778 0.71602 1.00000
N4 N 0.37558 0.98368 0.31455 1.00000
N5 N 0.37492 0.54593 0.11664 1.00000
N6 N 0.36638 0.30413 0.68997 1.00000
N7 N 0.34663 0.64303 0.89356 1.00000
N8 N 0.37664 0.50114 0.27887 1.00000
N9 N 0.39417 0.91853 0.48536 1.00000
N10 N 0.37307 0.08048 0.08533 1.00000
N11 N 0.45430 0.73318 0.99789 1.00000
N12 N 0.48547 0.96485 0.59790 1.00000
N13 N 0.48735 0.38290 0.80291 1.00000
N14 N 0.50163 0.54903 0.40075 1.00000
N15 N 0.50635 0.14114 0.19483 1.00000
N16 N 0.86041 0.53149 0.71405 1.00000
N17 N 0.80881 0.91091 0.91626 1.00000
N18 N 0.81202 0.38638 0.90099 1.00000
N19 N 0.89660 0.73101 0.30885 1.00000
N20 N 0.86732 0.14827 0.51690 1.00000
N21 N 0.89958 0.23957 0.28397 1.00000
N22 N 0.89017 0.81990 0.08976 1.00000
N23 N 0.89642 0.63867 0.49223 1.00000
N24 N 0.89795 0.04286 0.67882 1.00000
N25 N 0.87538 0.30677 0.11154 1.00000
N26 N 0.96040 0.90949 0.79169 1.00000
N27 N 0.99165 0.20215 0.00158 1.00000
N28 N 0.98767 0.62248 0.19775 1.00000
N29 N 0.98505 0.04754 0.39595 1.00000
N30 N 0.99407 0.45519 0.60403 1.00000
