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NaTlH2

Alexandria ALEX

Alex-ID: agm075401686 · Space group: P1 (#1)

Basic Information

Formula
NaTlH2
Alex-ID
agm075401686
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.72
ų
Cell a
3.4328
Å
Cell b
6.9495
Å
Cell c
9.3552
Å
α angle
103.54
°
β angle
99.70
°
γ angle
76.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlH2
Na
3.00 · 25.0%
Tl
3.00 · 25.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-30.1884
eV
Raw total energy
-30.1884
eV

Electronic Structure

Indirect band gap
1.2933
eV
Direct band gap
1.4342
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12685_spg8

Decomposition

NaH7 Tl NaH

Computed at

2025-05-26 20:03:11

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: agm075401686).

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 agm075401686
data_agm075401686
_cell_length_a     3.43275
_cell_length_b     6.94955
_cell_length_c     9.35524
_cell_angle_alpha  103.53939
_cell_angle_beta   99.70131
_cell_angle_gamma  76.85852
_cell_volume       209.72238
_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 0.23819 0.21809 0.65266 1.00000
  Na2 Na 0.77340 0.92523 0.33781 1.00000
  Na3 Na 0.00388 0.06269 0.01216 1.00000
  Tl1 Tl 0.87155 0.76747 0.67350 1.00000
  Tl2 Tl 0.22679 0.41495 0.33857 1.00000
  Tl3 Tl 0.71060 0.58740 0.00437 1.00000
  H1 H 0.37574 0.89033 0.50194 1.00000
  H2 H 0.52670 0.17117 0.18443 1.00000
  H3 H 0.56149 0.83588 0.90104 1.00000
  H4 H 0.84432 0.08484 0.76297 1.00000
  H5 H 0.20845 0.76394 0.14165 1.00000
  H6 H 0.65889 0.27802 0.48891 1.00000
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