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NaZn2H8Se

Alexandria ALEX

Alex-ID: agm007744993 · Space group: C2/m (#12)

Basic Information

Formula
NaZn2H8Se
Alex-ID
agm007744993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.85
ų
Cell a
3.3955
Å
Cell b
7.2712
Å
Cell c
6.2036
Å
α angle
100.54
°
β angle
73.83
°
γ angle
103.59
°

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
0.1626
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-33.9505
eV
Raw total energy
-33.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1983_spg12

Decomposition

NaZnH9 NaZnHSe ZnH2 ZnSe

Computed at

2024-02-10 18:12:07

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: agm007744993).

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 agm007744993
data_agm007744993
_cell_length_a     3.39552
_cell_length_b     7.27120
_cell_length_c     6.20356
_cell_angle_alpha  100.54058
_cell_angle_beta   73.82864
_cell_angle_gamma  103.58891
_cell_volume       141.84757
_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
  Zn1 Zn 0.62863 0.41527 0.16333 1.00000
  Zn2 Zn 0.37137 0.58473 0.83667 1.00000
  H1 H 0.77975 0.61991 0.06035 1.00000
  H2 H 0.69014 0.03516 0.65322 1.00000
  H3 H 0.22025 0.38009 0.93965 1.00000
  H4 H 0.46545 0.81167 0.88249 1.00000
  H5 H 0.53455 0.18833 0.11751 1.00000
  H6 H 0.74722 0.14135 0.64360 1.00000
  H7 H 0.25278 0.85865 0.35640 1.00000
  H8 H 0.30986 0.96484 0.34678 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
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