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SrCaReN3

Alexandria ALEX

Alex-ID: agm021293044 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrCaReN3
Alex-ID
agm021293044
Elements
4
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
224.22
ų
Cell a
6.2137
Å
Cell b
6.2137
Å
Cell c
6.7057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaReN3
Sr
2.00 · 16.7%
Ca
2.00 · 16.7%
Re
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.9356
eV/atom
Corrected total energy
-91.2216
eV
Raw total energy
-91.2216
eV

Electronic Structure

Indirect band gap
2.1100
eV
Direct band gap
2.2130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Sr3Ca(ReN3)2 SrCa3(ReN3)2

Computed at

2024-10-23 22:53:25.944912

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: agm021293044).

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 agm021293044
data_agm021293044
_cell_length_a     6.21370
_cell_length_b     6.21370
_cell_length_c     6.70572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.22113
_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
  Sr1 Sr 0.66667 0.33333 0.25000 1.00000
  Sr2 Sr 0.33333 0.66667 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.33333 0.66667 0.25000 1.00000
  Re2 Re 0.66667 0.33333 0.75000 1.00000
  N1 N 0.83391 0.16609 0.75000 1.00000
  N2 N 0.16609 0.33217 0.25000 1.00000
  N3 N 0.33217 0.16609 0.75000 1.00000
  N4 N 0.66783 0.83391 0.25000 1.00000
  N5 N 0.83391 0.66783 0.75000 1.00000
  N6 N 0.16609 0.83391 0.25000 1.00000
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