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Na2TiReN4

Alexandria ALEX

Alex-ID: agm004852262 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Na2TiReN4
Alex-ID
agm004852262
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
239.31
ų
Cell a
5.5995
Å
Cell b
6.5078
Å
Cell c
6.5670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiReN4
Na
4.00 · 25.0%
Ti
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.7237
eV/atom
Corrected total energy
-121.1610
eV
Raw total energy
-121.1610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_474_spg31

Decomposition

Na2ReN3 TiN

Computed at

2022-07-18 09:42:22.561311

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: agm004852262).

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 agm004852262
data_agm004852262
_cell_length_a     5.59953
_cell_length_b     6.50783
_cell_length_c     6.56704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.30782
_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
  Na1 Na 0.48551 0.33362 0.25064 1.00000
  Na2 Na 0.48551 0.33362 0.74936 1.00000
  Na3 Na 0.98551 0.66638 0.75064 1.00000
  Na4 Na 0.98551 0.66638 0.24936 1.00000
  Ti1 Ti 0.99603 0.15033 0.50000 1.00000
  Ti2 Ti 0.49603 0.84967 0.00000 1.00000
  Re1 Re 0.50078 0.84713 0.50000 1.00000
  Re2 Re 0.00078 0.15287 0.00000 1.00000
  N1 N 0.32535 0.10339 0.00000 1.00000
  N2 N 0.82535 0.89661 0.50000 1.00000
  N3 N 0.33372 0.08985 0.50000 1.00000
  N4 N 0.83372 0.91015 0.00000 1.00000
  N5 N 0.43653 0.70230 0.74071 1.00000
  N6 N 0.93653 0.29770 0.24071 1.00000
  N7 N 0.93653 0.29770 0.75929 1.00000
  N8 N 0.43653 0.70230 0.25929 1.00000
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