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Na2Tl2H7

Alexandria ALEX

Alex-ID: agm006325104 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl2H7
Alex-ID
agm006325104
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.14
ų
Cell a
5.9003
Å
Cell b
5.9003
Å
Cell c
5.2222
Å
α angle
77.67
°
β angle
77.67
°
γ angle
99.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl2H7
Na
2.00 · 18.2%
Tl
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.4034
eV/atom
Formation energy
0.2704
eV/atom
Corrected total energy
-27.0739
eV
Raw total energy
-27.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_6_spg12

Decomposition

NaH7 Tl NaH

Computed at

2024-08-07 22:51:06.459575

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: agm006325104).

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 agm006325104
data_agm006325104
_cell_length_a     5.90030
_cell_length_b     5.90030
_cell_length_c     5.22221
_cell_angle_alpha  77.66515
_cell_angle_beta   77.66515
_cell_angle_gamma  99.62513
_cell_volume       169.13720
_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 0.75410 0.75410 0.93273 1.00000
  Na2 Na 0.24590 0.24590 0.06727 1.00000
  Tl1 Tl 0.69443 0.30557 0.50000 1.00000
  Tl2 Tl 0.30557 0.69443 0.50000 1.00000
  H1 H 0.01758 0.53544 0.73384 1.00000
  H2 H 0.46456 0.98242 0.26616 1.00000
  H3 H 0.98242 0.46456 0.26616 1.00000
  H4 H 0.53544 0.01758 0.73384 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.45415 0.45415 0.29833 1.00000
  H7 H 0.54585 0.54585 0.70167 1.00000
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