Ca5Al2(SiN4)2

Alexandria ALEX

Alex-ID: agm005246801 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula

Ca5Al2(SiN4)2

Alex-ID

agm005246801

Elements

Sites

Space group

Pbcn (#60)

Crystal system

orthorhombic

Volume

894.07

Å³

Cell a

6.1777

Cell b

9.3024

Cell c

15.5580

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5Al2(SiN4)2

20.00 · 29.4%

8.00 · 11.8%

32.00 · 47.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.3946

eV/atom

Corrected total energy

-462.7042

Raw total energy

-462.7042

Electronic Structure

Indirect band gap

2.7913

Direct band gap

2.7913

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C5D8_3_spg60

Decomposition

Ca5Al2(SiN4)2

Computed at

2023-03-27 14:53:28.424326

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: agm005246801).

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 agm005246801
data_agm005246801
_cell_length_a     6.17766
_cell_length_b     9.30243
_cell_length_c     15.55797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       894.07441
_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 0.66928 0.30260 0.10401 1.00000
  Ca2 Ca 0.83072 0.19740 0.60401 1.00000
  Ca3 Ca 0.83072 0.80260 0.89599 1.00000
  Ca4 Ca 0.66928 0.69740 0.39599 1.00000
  Ca5 Ca 0.33072 0.69740 0.89599 1.00000
  Ca6 Ca 0.16928 0.80260 0.39599 1.00000
  Ca7 Ca 0.16928 0.19740 0.10401 1.00000
  Ca8 Ca 0.33072 0.30260 0.60401 1.00000
  Ca9 Ca 0.86283 0.00000 0.25000 1.00000
  Ca10 Ca 0.63717 0.50000 0.75000 1.00000
  Ca11 Ca 0.13717 0.00000 0.75000 1.00000
  Ca12 Ca 0.36283 0.50000 0.25000 1.00000
  Ca13 Ca 0.62471 0.35879 0.42548 1.00000
  Ca14 Ca 0.87529 0.14121 0.92548 1.00000
  Ca15 Ca 0.87529 0.85879 0.57452 1.00000
  Ca16 Ca 0.62471 0.64121 0.07452 1.00000
  Ca17 Ca 0.37529 0.64121 0.57452 1.00000
  Ca18 Ca 0.12471 0.85879 0.07452 1.00000
  Ca19 Ca 0.12471 0.14121 0.42548 1.00000
  Ca20 Ca 0.37529 0.35879 0.92548 1.00000
  Al1 Al 0.91116 0.35484 0.26315 1.00000
  Al2 Al 0.58884 0.14516 0.76315 1.00000
  Al3 Al 0.58884 0.85484 0.73685 1.00000
  Al4 Al 0.91116 0.64516 0.23685 1.00000
  Al5 Al 0.08884 0.64516 0.73685 1.00000
  Al6 Al 0.41116 0.85484 0.23685 1.00000
  Al7 Al 0.41116 0.14516 0.26315 1.00000
  Al8 Al 0.08884 0.35484 0.76315 1.00000
  Si1 Si 0.59390 0.00669 0.07066 1.00000
  Si2 Si 0.90610 0.49331 0.57066 1.00000
  Si3 Si 0.90610 0.50669 0.92934 1.00000
  Si4 Si 0.59390 0.99331 0.42934 1.00000
  Si5 Si 0.40610 0.99331 0.92934 1.00000
  Si6 Si 0.09390 0.50669 0.42934 1.00000
  Si7 Si 0.09390 0.49331 0.07066 1.00000
  Si8 Si 0.40610 0.00669 0.57066 1.00000
  N1 N 0.85975 0.04685 0.09057 1.00000
  N2 N 0.64025 0.45315 0.59057 1.00000
  N3 N 0.64025 0.54685 0.90943 1.00000
  N4 N 0.85975 0.95315 0.40943 1.00000
  N5 N 0.14025 0.95315 0.90943 1.00000
  N6 N 0.35975 0.54685 0.40943 1.00000
  N7 N 0.35975 0.45315 0.09057 1.00000
  N8 N 0.14025 0.04685 0.59057 1.00000
  N9 N 0.51438 0.14083 0.49475 1.00000
  N10 N 0.98562 0.35917 0.99475 1.00000
  N11 N 0.98562 0.64083 0.50525 1.00000
  N12 N 0.51438 0.85917 0.00525 1.00000
  N13 N 0.48562 0.85917 0.50525 1.00000
  N14 N 0.01438 0.64083 0.00525 1.00000
  N15 N 0.01438 0.35917 0.49475 1.00000
  N16 N 0.48562 0.14083 0.99475 1.00000
  N17 N 0.63582 0.27616 0.26742 1.00000
  N18 N 0.86418 0.22384 0.76742 1.00000
  N19 N 0.86418 0.77616 0.73258 1.00000
  N20 N 0.63582 0.72384 0.23258 1.00000
  N21 N 0.36418 0.72384 0.73258 1.00000
  N22 N 0.13582 0.77616 0.23258 1.00000
  N23 N 0.13582 0.22384 0.26742 1.00000
  N24 N 0.36418 0.27616 0.76742 1.00000
  N25 N 0.92693 0.48117 0.16148 1.00000
  N26 N 0.57307 0.01883 0.66148 1.00000
  N27 N 0.57307 0.98117 0.83852 1.00000
  N28 N 0.92693 0.51883 0.33852 1.00000
  N29 N 0.07307 0.51883 0.83852 1.00000
  N30 N 0.42693 0.98117 0.33852 1.00000
  N31 N 0.42693 0.01883 0.16148 1.00000
  N32 N 0.07307 0.48117 0.66148 1.00000

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