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NaTlH2

Alexandria ALEX

Alex-ID: agm078744012 · Space group: Cc (#9)

Basic Information

Formula
NaTlH2
Alex-ID
agm078744012
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
145.57
ų
Cell a
5.7011
Å
Cell b
5.7011
Å
Cell c
5.8545
Å
α angle
69.71
°
β angle
110.29
°
γ angle
123.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlH2
Na
2.00 · 25.0%
Tl
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-20.2573
eV
Raw total energy
-20.2573
eV

Electronic Structure

Indirect band gap
1.3155
eV
Direct band gap
1.4458
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_127_spg15

Decomposition

NaH7 Tl NaH

Computed at

2025-05-26 20:03:45

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: agm078744012).

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 agm078744012
data_agm078744012
_cell_length_a     5.70114
_cell_length_b     5.70114
_cell_length_c     5.85445
_cell_angle_alpha  69.70944
_cell_angle_beta   110.29056
_cell_angle_gamma  123.68547
_cell_volume       145.57474
_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 0.91513 0.54342 0.24330 1.00000
  Na2 Na 0.45658 0.08487 0.74330 1.00000
  Tl1 Tl 0.65298 0.83321 0.43329 1.00000
  Tl2 Tl 0.16679 0.34702 0.93329 1.00000
  H1 H 0.26915 0.67507 0.57701 1.00000
  H2 H 0.32493 0.73085 0.07701 1.00000
  H3 H 0.56248 0.43924 0.92467 1.00000
  H4 H 0.56076 0.43752 0.42467 1.00000
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