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NaZn2Cr

Alexandria ALEX

Alex-ID: agm002862995 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaZn2Cr
Alex-ID
agm002862995
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
212.49
ų
Cell a
4.7909
Å
Cell b
4.7909
Å
Cell c
9.8582
Å
α angle
75.94
°
β angle
75.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn2Cr
Cr
2.00 · 25.0%
Zn
4.00 · 50.0%
Na
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6249
eV/atom
Formation energy
0.5855
eV/atom
Corrected total energy
-22.3140
eV
Raw total energy
-22.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.9964
Total magnetisation
9.2265
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

NaZn2 Cr

Computed at

2016-12-13 20:55:28

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: agm002862995).

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 agm002862995
data_agm002862995
_cell_length_a     4.79091
_cell_length_b     4.79091
_cell_length_c     9.85819
_cell_angle_alpha  75.93684
_cell_angle_beta   75.93684
_cell_angle_gamma  90.00000
_cell_volume       212.49321
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.86645 0.12500 0.25000 1.00000
  Zn2 Zn 0.88355 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.13355 0.75000 1.00000
  Zn4 Zn 0.87500 0.11645 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
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