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NaCrN

Alexandria ALEX

Alex-ID: agm005273941 · Space group: Pnma (#62)

Basic Information

Formula
NaCrN
Alex-ID
agm005273941
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
197.45
ų
Cell a
3.1647
Å
Cell b
5.8609
Å
Cell c
10.6454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrN
Na
4.00 · 33.3%
Cr
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3199
eV/atom
Formation energy
-0.1667
eV/atom
Corrected total energy
-77.5796
eV
Raw total energy
-77.5796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.0101
Total magnetisation
5.6712
μB

Additional Information

Prototype ID

ABC_2172_spg62

Decomposition

Na2Cr2N3 Cr2N Na

Computed at

2023-05-05 07:26:48.134374

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: agm005273941).

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 agm005273941
data_agm005273941
_cell_length_a     3.16473
_cell_length_b     5.86086
_cell_length_c     10.64537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.45089
_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 0.25000 0.87441 0.66203 1.00000
  Na2 Na 0.25000 0.62559 0.16203 1.00000
  Na3 Na 0.75000 0.12559 0.33797 1.00000
  Na4 Na 0.75000 0.37441 0.83797 1.00000
  Cr1 Cr 0.25000 0.39279 0.56131 1.00000
  Cr2 Cr 0.25000 0.10721 0.06131 1.00000
  Cr3 Cr 0.75000 0.60721 0.43869 1.00000
  Cr4 Cr 0.75000 0.89279 0.93869 1.00000
  N1 N 0.25000 0.02070 0.88476 1.00000
  N2 N 0.25000 0.47930 0.38476 1.00000
  N3 N 0.75000 0.97930 0.11524 1.00000
  N4 N 0.75000 0.52070 0.61524 1.00000
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