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Zr6Zn3Se14

Alexandria ALEX

Alex-ID: agm008434849 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Zr6Zn3Se14
Alex-ID
agm008434849
Elements
3
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
548.50
ų
Cell a
9.8682
Å
Cell b
9.8682
Å
Cell c
6.5038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Zn3Se14
Zr
6.00 · 26.1%
Zn
3.00 · 13.0%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.9891
eV/atom
Corrected total energy
-126.7401
eV
Raw total energy
-126.7401
eV

Electronic Structure

Indirect band gap
0.0641
eV
Direct band gap
0.2856
eV
DOS at Fermi level
5.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

Zr13Se24 Zr3Se4 ZnSe

Computed at

2024-06-28 09:15:04.847417

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: agm008434849).

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 agm008434849
data_agm008434849
_cell_length_a     9.86825
_cell_length_b     9.86825
_cell_length_c     6.50381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       548.50225
_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
  Zr1 Zr 0.83210 0.68408 0.76677 1.00000
  Zr2 Zr 0.85197 0.16790 0.76677 1.00000
  Zr3 Zr 0.31592 0.14803 0.76677 1.00000
  Zr4 Zr 0.51822 0.88306 0.21237 1.00000
  Zr5 Zr 0.36484 0.48178 0.21237 1.00000
  Zr6 Zr 0.11694 0.63516 0.21237 1.00000
  Zn1 Zn 0.00000 0.00000 0.18512 1.00000
  Zn2 Zn 0.33333 0.66667 0.57402 1.00000
  Zn3 Zn 0.66667 0.33333 0.35243 1.00000
  Se1 Se 0.10966 0.86408 0.96647 1.00000
  Se2 Se 0.75442 0.89034 0.96647 1.00000
  Se3 Se 0.13592 0.24558 0.96647 1.00000
  Se4 Se 0.29812 0.88306 0.45091 1.00000
  Se5 Se 0.58495 0.70188 0.45091 1.00000
  Se6 Se 0.11694 0.41505 0.45091 1.00000
  Se7 Se 0.00000 0.00000 0.56190 1.00000
  Se8 Se 0.33333 0.66667 0.94266 1.00000
  Se9 Se 0.85433 0.60595 0.38799 1.00000
  Se10 Se 0.75162 0.14567 0.38799 1.00000
  Se11 Se 0.39405 0.24838 0.38799 1.00000
  Se12 Se 0.54641 0.08758 0.89623 1.00000
  Se13 Se 0.54117 0.45359 0.89623 1.00000
  Se14 Se 0.91242 0.45883 0.89623 1.00000
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