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NaTi(ZnH4)2

Alexandria ALEX

Alex-ID: agm007744792 · Space group: P-1 (#2)

Basic Information

Formula
NaTi(ZnH4)2
Alex-ID
agm007744792
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.22
ų
Cell a
4.6814
Å
Cell b
4.7934
Å
Cell c
5.8105
Å
α angle
107.90
°
β angle
90.74
°
γ angle
111.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTi(ZnH4)2
Na
1.00 · 8.3%
Ti
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-38.4409
eV
Raw total energy
-38.4409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.2638
Total magnetisation
1.0870
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

NaZnH9 Na2ZnH4 TiH2 ZnH2

Computed at

2024-02-09 11:20:25

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: agm007744792).

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 agm007744792
data_agm007744792
_cell_length_a     4.68142
_cell_length_b     4.79342
_cell_length_c     5.81048
_cell_angle_alpha  107.89703
_cell_angle_beta   90.73953
_cell_angle_gamma  111.56926
_cell_volume       114.21574
_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
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.80512 0.58035 0.33575 1.00000
  Zn2 Zn 0.19488 0.41965 0.66425 1.00000
  H1 H 0.76456 0.80613 0.60413 1.00000
  H2 H 0.15584 0.68229 0.25150 1.00000
  H3 H 0.23544 0.19387 0.39587 1.00000
  H4 H 0.59919 0.72686 0.20495 1.00000
  H5 H 0.40081 0.27314 0.79505 1.00000
  H6 H 0.65583 0.18762 0.25067 1.00000
  H7 H 0.34417 0.81238 0.74933 1.00000
  H8 H 0.84416 0.31771 0.74850 1.00000
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