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NaZrCuSe3

Alexandria ALEX

Alex-ID: agm021089552 · Space group: P2_1/m (#11)

Basic Information

Formula
NaZrCuSe3
Alex-ID
agm021089552
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
285.15
ų
Cell a
7.5584
Å
Cell b
3.9037
Å
Cell c
10.2393
Å
α angle
90.00
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZrCuSe3
Na
2.00 · 16.7%
Zr
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.0288
eV/atom
Corrected total energy
-61.3431
eV
Raw total energy
-61.3431
eV

Electronic Structure

Indirect band gap
0.5153
eV
Direct band gap
0.5722
eV
DOS at Fermi level
-0.0468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

NaZrCuSe3

Computed at

2024-12-31 11:47:34

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: agm021089552).

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 agm021089552
data_agm021089552
_cell_length_a     7.55835
_cell_length_b     3.90374
_cell_length_c     10.23926
_cell_angle_alpha  90.00000
_cell_angle_beta   109.29142
_cell_angle_gamma  90.00000
_cell_volume       285.15396
_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 0.35023 0.75000 0.33916 1.00000
  Na2 Na 0.64977 0.25000 0.66084 1.00000
  Zr1 Zr 0.15995 0.75000 0.68941 1.00000
  Zr2 Zr 0.84005 0.25000 0.31059 1.00000
  Cu1 Cu 0.61000 0.75000 0.08860 1.00000
  Cu2 Cu 0.39000 0.25000 0.91140 1.00000
  Se1 Se 0.05323 0.25000 0.82609 1.00000
  Se2 Se 0.94677 0.75000 0.17391 1.00000
  Se3 Se 0.52379 0.75000 0.82922 1.00000
  Se4 Se 0.47621 0.25000 0.17078 1.00000
  Se5 Se 0.21377 0.25000 0.50903 1.00000
  Se6 Se 0.78623 0.75000 0.49097 1.00000
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