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NaCr

Alexandria ALEX

Alex-ID: agm004461925 · Space group: Imm2 (#44)

Basic Information

Formula
NaCr
Alex-ID
agm004461925
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
282.07
ų
Cell a
13.2918
Å
Cell b
2.9129
Å
Cell c
7.2854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr
Na
6.00 · 50.0%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8377
eV/atom
Formation energy
0.8377
eV/atom
Corrected total energy
-55.6024
eV
Raw total energy
-55.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
10.2328
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

AB_2211_spg44

Decomposition

Cr Na

Computed at

2022-05-30 09:41:08.681426

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: agm004461925).

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 agm004461925
data_agm004461925
_cell_length_a     13.29180
_cell_length_b     2.91285
_cell_length_c     7.28537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.06812
_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 0.78944 0.00000 0.76179 1.00000
  Na2 Na 0.21056 0.00000 0.76179 1.00000
  Na3 Na 0.28944 0.50000 0.26179 1.00000
  Na4 Na 0.71056 0.50000 0.26179 1.00000
  Na5 Na 0.00000 0.50000 0.04545 1.00000
  Na6 Na 0.50000 0.00000 0.54545 1.00000
  Cr1 Cr 0.91916 0.00000 0.41379 1.00000
  Cr2 Cr 0.08084 0.00000 0.41379 1.00000
  Cr3 Cr 0.41916 0.50000 0.91379 1.00000
  Cr4 Cr 0.58084 0.50000 0.91379 1.00000
  Cr5 Cr 0.00000 0.50000 0.60537 1.00000
  Cr6 Cr 0.50000 0.00000 0.10537 1.00000
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