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NaTaH4

Alexandria ALEX

Alex-ID: agm005805905 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaTaH4
Alex-ID
agm005805905
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.93
ų
Cell a
5.1920
Å
Cell b
5.6661
Å
Cell c
5.6661
Å
α angle
115.78
°
β angle
99.34
°
γ angle
99.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaH4
Na
2.00 · 16.7%
Ta
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.0979
eV/atom
Corrected total energy
-53.4366
eV
Raw total energy
-53.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
3.9488
Total magnetisation
1.4313
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

TaH2 Na2TaH6

Computed at

2023-07-10 00:22:33.608797

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: agm005805905).

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 agm005805905
data_agm005805905
_cell_length_a     5.19198
_cell_length_b     5.66610
_cell_length_c     5.66610
_cell_angle_alpha  115.77849
_cell_angle_beta   99.33989
_cell_angle_gamma  99.33988
_cell_volume       142.93166
_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 0.75000 0.64963 0.35037 1.00000
  Na2 Na 0.25000 0.35037 0.64963 1.00000
  Ta1 Ta 0.25000 0.99903 0.00097 1.00000
  Ta2 Ta 0.75000 0.00097 0.99903 1.00000
  H1 H 0.91590 0.69903 0.81803 1.00000
  H2 H 0.02747 0.94813 0.23753 1.00000
  H3 H 0.58410 0.18197 0.30097 1.00000
  H4 H 0.47253 0.76247 0.05187 1.00000
  H5 H 0.52747 0.23753 0.94813 1.00000
  H6 H 0.41590 0.81803 0.69903 1.00000
  H7 H 0.97253 0.05187 0.76247 1.00000
  H8 H 0.08410 0.30097 0.18197 1.00000
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