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NaZn2H8Se

Alexandria ALEX

Alex-ID: agm007443261 · Space group: P-1 (#2)

Basic Information

Formula
NaZn2H8Se
Alex-ID
agm007443261
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.86
ų
Cell a
4.2060
Å
Cell b
5.0728
Å
Cell c
8.9473
Å
α angle
117.14
°
β angle
115.28
°
γ angle
94.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn2H8Se
Na
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.0562
eV/atom
Corrected total energy
-33.9589
eV
Raw total energy
-33.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_367_spg2

Decomposition

NaZnH9 NaZnHSe ZnH2 ZnSe

Computed at

2024-02-08 00:09:13

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: agm007443261).

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 agm007443261
data_agm007443261
_cell_length_a     4.20600
_cell_length_b     5.07280
_cell_length_c     8.94728
_cell_angle_alpha  117.14060
_cell_angle_beta   115.28047
_cell_angle_gamma  94.18028
_cell_volume       144.86051
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.33227 0.20939 0.87930 1.00000
  Zn2 Zn 0.66773 0.79061 0.12070 1.00000
  H1 H 0.21966 0.57312 0.93067 1.00000
  H2 H 0.15348 0.00155 0.65018 1.00000
  H3 H 0.63272 0.40544 0.63684 1.00000
  H4 H 0.78034 0.42688 0.06933 1.00000
  H5 H 0.36728 0.59456 0.36316 1.00000
  H6 H 0.84652 0.99845 0.34982 1.00000
  H7 H 0.52095 0.25746 0.53411 1.00000
  H8 H 0.47905 0.74254 0.46589 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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