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HEAS Data Platform · Materials Science Database

Ca2Si5N8

Alexandria ALEX

Alex-ID: agm005261364 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
Ca2Si5N8
Alex-ID
agm005261364
Elements
3
Sites
120
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,417.88
ų
Cell a
9.7113
Å
Cell b
10.6623
Å
Cell c
13.6934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si5N8
Ca
16.00 · 13.3%
Si
40.00 · 33.3%
N
64.00 · 53.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-927.7853
eV
Raw total energy
-927.7854
eV

Electronic Structure

Indirect band gap
3.6497
eV
Direct band gap
3.6497
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C8_1_spg61

Decomposition

Ca2Si5N8

Computed at

2023-03-27 16:15:54.053620

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: agm005261364).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005261364
data_agm005261364
_cell_length_a     9.71126
_cell_length_b     10.66234
_cell_length_c     13.69343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1417.88288
_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 0.34488 0.11319 0.51498 1.00000
  Ca2 Ca 0.55944 0.11454 0.90283 1.00000
  Ca3 Ca 0.05944 0.88546 0.59717 1.00000
  Ca4 Ca 0.65512 0.38681 0.01498 1.00000
  Ca5 Ca 0.94056 0.61454 0.09717 1.00000
  Ca6 Ca 0.55944 0.61454 0.59717 1.00000
  Ca7 Ca 0.15512 0.61319 0.48502 1.00000
  Ca8 Ca 0.84488 0.38681 0.51498 1.00000
  Ca9 Ca 0.15512 0.11319 0.01498 1.00000
  Ca10 Ca 0.94056 0.11454 0.40283 1.00000
  Ca11 Ca 0.34488 0.61319 0.98502 1.00000
  Ca12 Ca 0.84488 0.88681 0.98502 1.00000
  Ca13 Ca 0.65512 0.88681 0.48502 1.00000
  Ca14 Ca 0.44056 0.88546 0.09717 1.00000
  Ca15 Ca 0.05944 0.38546 0.90283 1.00000
  Ca16 Ca 0.44056 0.38546 0.40283 1.00000
  Si1 Si 0.00392 0.02076 0.79108 1.00000
  Si2 Si 0.50392 0.47924 0.79108 1.00000
  Si3 Si 0.65153 0.67014 0.04067 1.00000
  Si4 Si 0.46532 0.74386 0.34435 1.00000
  Si5 Si 0.34847 0.32986 0.95933 1.00000
  Si6 Si 0.27524 0.39884 0.65062 1.00000
  Si7 Si 0.72828 0.33566 0.27435 1.00000
  Si8 Si 0.99608 0.47924 0.29108 1.00000
  Si9 Si 0.00392 0.52076 0.70892 1.00000
  Si10 Si 0.96532 0.25614 0.15565 1.00000
  Si11 Si 0.50392 0.97924 0.70892 1.00000
  Si12 Si 0.96532 0.75614 0.34435 1.00000
  Si13 Si 0.49608 0.02076 0.29108 1.00000
  Si14 Si 0.72476 0.60116 0.34938 1.00000
  Si15 Si 0.34847 0.82986 0.54067 1.00000
  Si16 Si 0.65153 0.17014 0.45933 1.00000
  Si17 Si 0.27172 0.16434 0.77435 1.00000
  Si18 Si 0.77524 0.60116 0.84938 1.00000
  Si19 Si 0.72828 0.83566 0.22565 1.00000
  Si20 Si 0.22476 0.39884 0.15062 1.00000
  Si21 Si 0.15153 0.32986 0.45933 1.00000
  Si22 Si 0.77172 0.33566 0.77435 1.00000
  Si23 Si 0.22476 0.89884 0.34938 1.00000
  Si24 Si 0.27172 0.66434 0.72565 1.00000
  Si25 Si 0.46532 0.24386 0.15565 1.00000
  Si26 Si 0.77172 0.83566 0.72565 1.00000
  Si27 Si 0.84847 0.17014 0.95933 1.00000
  Si28 Si 0.84847 0.67014 0.54067 1.00000
  Si29 Si 0.03468 0.74386 0.84435 1.00000
  Si30 Si 0.27524 0.89884 0.84938 1.00000
  Si31 Si 0.15153 0.82986 0.04067 1.00000
  Si32 Si 0.22828 0.66434 0.22565 1.00000
  Si33 Si 0.53468 0.25614 0.65565 1.00000
  Si34 Si 0.77524 0.10116 0.65062 1.00000
  Si35 Si 0.22828 0.16434 0.27435 1.00000
  Si36 Si 0.72476 0.10116 0.15062 1.00000
  Si37 Si 0.49608 0.52076 0.20892 1.00000
  Si38 Si 0.53468 0.75614 0.84435 1.00000
  Si39 Si 0.99608 0.97924 0.20892 1.00000
  Si40 Si 0.03468 0.24386 0.65565 1.00000
  N1 N 0.04268 0.93250 0.09768 1.00000
  N2 N 0.24900 0.73889 0.61796 1.00000
  N3 N 0.05581 0.23008 0.53314 1.00000
  N4 N 0.60731 0.11620 0.70220 1.00000
  N5 N 0.77002 0.57956 0.97266 1.00000
  N6 N 0.39269 0.38380 0.20220 1.00000
  N7 N 0.85666 0.74598 0.81695 1.00000
  N8 N 0.38876 0.62120 0.27791 1.00000
  N9 N 0.72998 0.07956 0.02734 1.00000
  N10 N 0.75100 0.26111 0.38204 1.00000
  N11 N 0.04268 0.43250 0.40232 1.00000
  N12 N 0.38876 0.12120 0.22209 1.00000
  N13 N 0.95732 0.06750 0.90232 1.00000
  N14 N 0.14334 0.75402 0.31695 1.00000
  N15 N 0.10731 0.38380 0.70220 1.00000
  N16 N 0.88876 0.87880 0.27791 1.00000
  N17 N 0.54268 0.06750 0.40232 1.00000
  N18 N 0.75100 0.76111 0.11796 1.00000
  N19 N 0.54268 0.56750 0.09768 1.00000
  N20 N 0.14334 0.25402 0.18305 1.00000
  N21 N 0.22998 0.92044 0.47266 1.00000
  N22 N 0.55581 0.76992 0.96686 1.00000
  N23 N 0.39269 0.88380 0.29780 1.00000
  N24 N 0.36778 0.02204 0.79064 1.00000
  N25 N 0.89269 0.61620 0.29780 1.00000
  N26 N 0.94419 0.26992 0.03314 1.00000
  N27 N 0.94419 0.76992 0.46686 1.00000
  N28 N 0.44419 0.23008 0.03314 1.00000
  N29 N 0.45732 0.43250 0.90232 1.00000
  N30 N 0.22998 0.42044 0.02734 1.00000
  N31 N 0.05581 0.73008 0.96686 1.00000
  N32 N 0.27002 0.92044 0.97266 1.00000
  N33 N 0.85666 0.24598 0.68305 1.00000
  N34 N 0.44419 0.73008 0.46686 1.00000
  N35 N 0.55581 0.26992 0.53314 1.00000
  N36 N 0.61124 0.37880 0.72209 1.00000
  N37 N 0.36778 0.52204 0.70936 1.00000
  N38 N 0.77002 0.07956 0.52734 1.00000
  N39 N 0.13222 0.02204 0.29064 1.00000
  N40 N 0.88876 0.37880 0.22209 1.00000
  N41 N 0.35666 0.75402 0.81695 1.00000
  N42 N 0.61124 0.87880 0.77791 1.00000
  N43 N 0.64334 0.24598 0.18305 1.00000
  N44 N 0.63222 0.97796 0.20936 1.00000
  N45 N 0.74900 0.26111 0.88204 1.00000
  N46 N 0.72998 0.57956 0.47266 1.00000
  N47 N 0.86778 0.97796 0.70936 1.00000
  N48 N 0.25100 0.23889 0.38204 1.00000
  N49 N 0.45732 0.93250 0.59768 1.00000
  N50 N 0.11124 0.12120 0.72209 1.00000
  N51 N 0.27002 0.42044 0.52734 1.00000
  N52 N 0.35666 0.25402 0.68305 1.00000
  N53 N 0.63222 0.47796 0.29064 1.00000
  N54 N 0.24900 0.23889 0.88204 1.00000
  N55 N 0.60731 0.61620 0.79780 1.00000
  N56 N 0.86778 0.47796 0.79064 1.00000
  N57 N 0.13222 0.52204 0.20936 1.00000
  N58 N 0.25100 0.73889 0.11796 1.00000
  N59 N 0.64334 0.74598 0.31695 1.00000
  N60 N 0.11124 0.62120 0.77791 1.00000
  N61 N 0.10731 0.88380 0.79780 1.00000
  N62 N 0.89269 0.11620 0.20220 1.00000
  N63 N 0.95732 0.56750 0.59768 1.00000
  N64 N 0.74900 0.76111 0.61796 1.00000
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