Zr5(SiN3)3

Alexandria ALEX

Alex-ID: agm006232385 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula

Zr5(SiN3)3

Alex-ID

agm006232385

Elements

Sites

Space group

Cmce (#64)

Crystal system

orthorhombic

Volume

797.17

Å³

Cell a

7.4082

Cell b

10.8943

Cell c

14.5736

α angle

90.00

β angle

90.00

γ angle

137.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr5(SiN3)3

20.00 · 29.4%

12.00 · 17.6%

36.00 · 52.9%

Energy & Stability

Energy above hull

0.4643

eV/atom

Formation energy

-1.1794

eV/atom

Corrected total energy

-602.5305

Raw total energy

-602.5305

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0453

DOS at Fermi level

26.6566

Total magnetisation

-0.0006

μB

Additional Information

Prototype ID

A3B5C9_0_spg64

Decomposition

Si3N4 ZrN

Computed at

2024-10-31 07:51:58

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: agm006232385).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006232385
data_agm006232385
_cell_length_a     7.40820
_cell_length_b     10.89428
_cell_length_c     14.57358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.33131
_cell_volume       797.17229
_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
  Zr1 Zr 0.00000 0.49872 0.82770 1.00000
  Zr2 Zr 0.00000 0.50128 0.17230 1.00000
  Zr3 Zr 0.00000 0.00128 0.32770 1.00000
  Zr4 Zr 0.00000 0.99872 0.67230 1.00000
  Zr5 Zr 0.38440 0.95406 0.86867 1.00000
  Zr6 Zr 0.38440 0.43033 0.13133 1.00000
  Zr7 Zr 0.38440 0.93033 0.36867 1.00000
  Zr8 Zr 0.38440 0.45406 0.63133 1.00000
  Zr9 Zr 0.61560 0.04594 0.13133 1.00000
  Zr10 Zr 0.61560 0.56967 0.86867 1.00000
  Zr11 Zr 0.61560 0.06967 0.63133 1.00000
  Zr12 Zr 0.61560 0.54594 0.36867 1.00000
  Zr13 Zr 0.00000 0.49899 0.59658 1.00000
  Zr14 Zr 0.00000 0.50101 0.40342 1.00000
  Zr15 Zr 0.00000 0.00101 0.09658 1.00000
  Zr16 Zr 0.00000 0.99899 0.90342 1.00000
  Zr17 Zr 0.61509 0.30755 0.00000 1.00000
  Zr18 Zr 0.61509 0.80755 0.50000 1.00000
  Zr19 Zr 0.38491 0.69245 0.00000 1.00000
  Zr20 Zr 0.38491 0.19245 0.50000 1.00000
  Si1 Si 0.00000 0.75846 0.01485 1.00000
  Si2 Si 0.00000 0.24154 0.98515 1.00000
  Si3 Si 0.00000 0.74154 0.51485 1.00000
  Si4 Si 0.00000 0.25846 0.48515 1.00000
  Si5 Si 0.00000 0.23858 0.78179 1.00000
  Si6 Si 0.00000 0.76142 0.21821 1.00000
  Si7 Si 0.00000 0.26142 0.28179 1.00000
  Si8 Si 0.00000 0.73858 0.71821 1.00000
  Si9 Si 0.50000 0.78153 0.75000 1.00000
  Si10 Si 0.50000 0.71847 0.25000 1.00000
  Si11 Si 0.50000 0.21847 0.25000 1.00000
  Si12 Si 0.50000 0.28153 0.75000 1.00000
  N1 N 0.00000 0.34666 0.69630 1.00000
  N2 N 0.00000 0.65334 0.30370 1.00000
  N3 N 0.00000 0.15334 0.19630 1.00000
  N4 N 0.00000 0.84666 0.80370 1.00000
  N5 N 0.00000 0.31066 0.88309 1.00000
  N6 N 0.00000 0.68934 0.11691 1.00000
  N7 N 0.00000 0.18934 0.38309 1.00000
  N8 N 0.00000 0.81066 0.61691 1.00000
  N9 N 0.74242 0.51138 0.73182 1.00000
  N10 N 0.74242 0.23104 0.26818 1.00000
  N11 N 0.74242 0.73104 0.23182 1.00000
  N12 N 0.74242 0.01138 0.76818 1.00000
  N13 N 0.25758 0.48862 0.26818 1.00000
  N14 N 0.25758 0.76896 0.73182 1.00000
  N15 N 0.25758 0.26896 0.76818 1.00000
  N16 N 0.25758 0.98862 0.23182 1.00000
  N17 N 0.54858 0.22603 0.84914 1.00000
  N18 N 0.54858 0.32255 0.15086 1.00000
  N19 N 0.54858 0.82255 0.34914 1.00000
  N20 N 0.54858 0.72603 0.65086 1.00000
  N21 N 0.45142 0.77397 0.15086 1.00000
  N22 N 0.45142 0.67745 0.84914 1.00000
  N23 N 0.45142 0.17745 0.65086 1.00000
  N24 N 0.45142 0.27397 0.34914 1.00000
  N25 N 0.26461 0.99555 0.00031 1.00000
  N26 N 0.26461 0.26905 0.99969 1.00000
  N27 N 0.26461 0.76905 0.50031 1.00000
  N28 N 0.26461 0.49555 0.49969 1.00000
  N29 N 0.73539 0.00445 0.99969 1.00000
  N30 N 0.73539 0.73095 0.00031 1.00000
  N31 N 0.73539 0.23095 0.49969 1.00000
  N32 N 0.73539 0.50445 0.50031 1.00000
  N33 N 0.00000 0.64200 0.93318 1.00000
  N34 N 0.00000 0.35800 0.06682 1.00000
  N35 N 0.00000 0.85800 0.43318 1.00000
  N36 N 0.00000 0.14200 0.56682 1.00000

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