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Na2TiVH8

Alexandria ALEX

Alex-ID: agm007437583 · Space group: Cmmm (#65)

Basic Information

Formula
Na2TiVH8
Alex-ID
agm007437583
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.16
ų
Cell a
3.9321
Å
Cell b
3.9321
Å
Cell c
6.4844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiVH8
Na
2.00 · 16.7%
Ti
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-46.6731
eV
Raw total energy
-46.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
3.3305
Total magnetisation
1.0240
μB

Additional Information

Prototype ID

ABC2D8_1715_spg1

Decomposition

Ti(VH3)2 NaH7 NaH TiH2

Computed at

2024-02-08 21:37:06

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: agm007437583).

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 agm007437583
data_agm007437583
_cell_length_a     3.93212
_cell_length_b     3.93212
_cell_length_c     6.48436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.41711
_cell_volume       100.15642
_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 0.41708 0.41708 0.25495 1.00000
  Na2 Na 0.41708 0.41708 0.74505 1.00000
  Ti1 Ti 0.91658 0.91658 0.00000 1.00000
  V1 V 0.91744 0.91744 0.50000 1.00000
  H1 H 0.41738 0.91870 0.50000 1.00000
  H2 H 0.06403 0.06403 0.74250 1.00000
  H3 H 0.77009 0.77009 0.74207 1.00000
  H4 H 0.91870 0.41738 0.50000 1.00000
  H5 H 0.77009 0.77009 0.25793 1.00000
  H6 H 0.06403 0.06403 0.25750 1.00000
  H7 H 0.41665 0.91566 0.00000 1.00000
  H8 H 0.91566 0.41665 0.00000 1.00000
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