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NaZrSe2

Alexandria ALEX

Alex-ID: agm103243136 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaZrSe2
Alex-ID
agm103243136
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
183.55
ų
Cell a
3.7851
Å
Cell b
3.7851
Å
Cell c
14.7935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZrSe2
Na
2.00 · 25.0%
Zr
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.3094
eV/atom
Corrected total energy
-44.1722
eV
Raw total energy
-44.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1382
eV
DOS at Fermi level
2.6935
Total magnetisation
1.5666
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

NaZrSe2

Computed at

2025-07-01 05:55:42

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: agm103243136).

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 agm103243136
data_agm103243136
_cell_length_a     3.78506
_cell_length_b     3.78506
_cell_length_c     14.79349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.54701
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33333 0.66667 0.75000 1.00000
  Zr2 Zr 0.66667 0.33333 0.25000 1.00000
  Se1 Se 0.33333 0.66667 0.13590 1.00000
  Se2 Se 0.66667 0.33333 0.86410 1.00000
  Se3 Se 0.66667 0.33333 0.63590 1.00000
  Se4 Se 0.33333 0.66667 0.36410 1.00000
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