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NaTlH5

Alexandria ALEX

Alex-ID: agm099341306 · Space group: P1 (#1)

Basic Information

Formula
NaTlH5
Alex-ID
agm099341306
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.46
ų
Cell a
5.4835
Å
Cell b
6.0960
Å
Cell c
6.5734
Å
α angle
114.77
°
β angle
98.26
°
γ angle
69.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlH5
Na
2.00 · 14.3%
Tl
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.0506
eV/atom
Corrected total energy
-39.0592
eV
Raw total energy
-39.0592
eV

Electronic Structure

Indirect band gap
2.1194
eV
Direct band gap
2.3850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_559_spg74

Decomposition

NaH7 Tl NaH

Computed at

2025-05-28 19:56:48

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: agm099341306).

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 agm099341306
data_agm099341306
_cell_length_a     5.48352
_cell_length_b     6.09602
_cell_length_c     6.57343
_cell_angle_alpha  114.76530
_cell_angle_beta   98.26141
_cell_angle_gamma  69.15688
_cell_volume       186.46467
_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 0.19060 0.64399 0.12846 1.00000
  Na2 Na 0.72205 0.02069 0.60109 1.00000
  Tl1 Tl 0.84803 0.25105 0.19937 1.00000
  Tl2 Tl 0.38368 0.71147 0.66604 1.00000
  H1 H 0.56613 0.33211 0.96923 1.00000
  H2 H 0.65165 0.79591 0.82218 1.00000
  H3 H 0.51613 0.38288 0.45167 1.00000
  H4 H 0.11130 0.74014 0.80502 1.00000
  H5 H 0.23548 0.91703 0.51082 1.00000
  H6 H 0.40311 0.00039 0.24009 1.00000
  H7 H 0.05368 0.30209 0.77569 1.00000
  H8 H 0.86321 0.61647 0.29197 1.00000
  H9 H 0.92497 0.39805 0.83188 1.00000
  H10 H 0.52998 0.88774 0.20648 1.00000
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