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NaTiTlH6

Alexandria ALEX

Alex-ID: agm007002201 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaTiTlH6
Alex-ID
agm007002201
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
252.98
ų
Cell a
5.5011
Å
Cell b
5.5011
Å
Cell c
9.6529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTiTlH6
Na
2.00 · 11.1%
Ti
2.00 · 11.1%
Tl
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-60.8496
eV
Raw total energy
-60.8496
eV

Electronic Structure

Indirect band gap
1.1400
eV
Direct band gap
1.4309
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_685_spg2

Decomposition

NaH7 NaH TiH2 Tl

Computed at

2024-01-28 03:46:36.229930

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: agm007002201).

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 agm007002201
data_agm007002201
_cell_length_a     5.50113
_cell_length_b     5.50113
_cell_length_c     9.65288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.98332
_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 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Ti1 Ti 0.66667 0.33333 0.25000 1.00000
  Ti2 Ti 0.33333 0.66667 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  H1 H 0.52309 0.47691 0.13059 1.00000
  H2 H 0.95382 0.47691 0.13059 1.00000
  H3 H 0.47691 0.95382 0.63059 1.00000
  H4 H 0.04618 0.52309 0.86941 1.00000
  H5 H 0.52309 0.47691 0.36941 1.00000
  H6 H 0.95382 0.47691 0.36941 1.00000
  H7 H 0.47691 0.95382 0.86941 1.00000
  H8 H 0.52309 0.04618 0.36941 1.00000
  H9 H 0.04618 0.52309 0.63059 1.00000
  H10 H 0.52309 0.04618 0.13059 1.00000
  H11 H 0.47691 0.52309 0.63059 1.00000
  H12 H 0.47691 0.52309 0.86941 1.00000
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