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NaZn2TcH8

Alexandria ALEX

Alex-ID: agm004912926 · Space group: C2/m (#12)

Basic Information

Formula
NaZn2TcH8
Alex-ID
agm004912926
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.68
ų
Cell a
3.2931
Å
Cell b
4.7597
Å
Cell c
7.5900
Å
α angle
97.00
°
β angle
90.01
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn2TcH8
Na
1.00 · 8.3%
Zn
2.00 · 16.7%
Tc
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-0.0609
eV/atom
Corrected total energy
-40.8898
eV
Raw total energy
-40.8898
eV

Electronic Structure

Indirect band gap
1.1056
eV
Direct band gap
1.3399
eV
DOS at Fermi level
-0.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_756_spg12

Decomposition

ZnH2 Tc4H3 Zn7Tc Na2TcH9

Computed at

2023-01-01 22:27:37.463057

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: agm004912926).

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 agm004912926
data_agm004912926
_cell_length_a     3.29310
_cell_length_b     4.75971
_cell_length_c     7.59000
_cell_angle_alpha  97.00448
_cell_angle_beta   90.00936
_cell_angle_gamma  69.76821
_cell_volume       110.68129
_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 0.50000 1.00000
  Zn1 Zn 0.30366 0.39293 0.82036 1.00000
  Zn2 Zn 0.69634 0.60707 0.17964 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12455 0.75074 0.15961 1.00000
  H2 H 0.56213 0.87579 0.89810 1.00000
  H3 H 0.88985 0.22064 0.20709 1.00000
  H4 H 0.87545 0.24926 0.84039 1.00000
  H5 H 0.43787 0.12421 0.10190 1.00000
  H6 H 0.11015 0.77936 0.79291 1.00000
  H7 H 0.65361 0.69267 0.39698 1.00000
  H8 H 0.34639 0.30733 0.60302 1.00000
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