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Na2Y(ZrSe3)2

Alexandria ALEX

Alex-ID: agm004583262 · Space group: C2/m (#12)

Basic Information

Formula
Na2Y(ZrSe3)2
Alex-ID
agm004583262
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.68
ų
Cell a
6.8078
Å
Cell b
6.8078
Å
Cell c
7.5310
Å
α angle
98.46
°
β angle
98.46
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Y(ZrSe3)2
Na
2.00 · 18.2%
Y
1.00 · 9.1%
Zr
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.4538
eV/atom
Corrected total energy
-63.1328
eV
Raw total energy
-63.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na(ZrSe2)2 NaYSe2

Computed at

2022-06-24 04:39:25.249343

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: agm004583262).

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 agm004583262
data_agm004583262
_cell_length_a     6.80779
_cell_length_b     6.80779
_cell_length_c     7.53099
_cell_angle_alpha  98.46234
_cell_angle_beta   98.46234
_cell_angle_gamma  120.36009
_cell_volume       287.67773
_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 0.83740 0.16260 0.00000 1.00000
  Na2 Na 0.16260 0.83740 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33315 0.66685 0.50000 1.00000
  Zr2 Zr 0.66685 0.33315 0.50000 1.00000
  Se1 Se 0.72467 0.72467 0.72428 1.00000
  Se2 Se 0.07343 0.41949 0.72411 1.00000
  Se3 Se 0.27533 0.27533 0.27572 1.00000
  Se4 Se 0.41949 0.07343 0.72411 1.00000
  Se5 Se 0.92657 0.58051 0.27589 1.00000
  Se6 Se 0.58051 0.92657 0.27589 1.00000
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