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Na3TlH2

Alexandria ALEX

Alex-ID: agm070991126 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Na3TlH2
Alex-ID
agm070991126
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
862.21
ų
Cell a
9.5178
Å
Cell b
9.5178
Å
Cell c
9.5178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlH2
Na
12.00 · 50.0%
Tl
4.00 · 16.7%
H
8.00 · 33.3%

Energy & Stability

Energy above hull
0.3983
eV/atom
Formation energy
0.1817
eV/atom
Corrected total energy
-46.8501
eV
Raw total energy
-46.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3171
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C3_752_spg212

Decomposition

NaTl NaH

Computed at

2024-10-21 18:54:46.989168

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: agm070991126).

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 agm070991126
data_agm070991126
_cell_length_a     9.51783
_cell_length_b     9.51783
_cell_length_c     9.51783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       862.21209
_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 0.62500 0.85598 0.39402 1.00000
  Na2 Na 0.87500 0.14402 0.89402 1.00000
  Na3 Na 0.37500 0.35598 0.10598 1.00000
  Na4 Na 0.12500 0.64402 0.60598 1.00000
  Na5 Na 0.39402 0.62500 0.85598 1.00000
  Na6 Na 0.89402 0.87500 0.14402 1.00000
  Na7 Na 0.10598 0.37500 0.35598 1.00000
  Na8 Na 0.60598 0.12500 0.64402 1.00000
  Na9 Na 0.85598 0.39402 0.62500 1.00000
  Na10 Na 0.14402 0.89402 0.87500 1.00000
  Na11 Na 0.35598 0.10598 0.37500 1.00000
  Na12 Na 0.64402 0.60598 0.12500 1.00000
  Tl1 Tl 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  H1 H 0.64804 0.64804 0.64804 1.00000
  H2 H 0.85196 0.35196 0.14804 1.00000
  H3 H 0.35196 0.14804 0.85196 1.00000
  H4 H 0.14804 0.85196 0.35196 1.00000
  H5 H 0.89804 0.39804 0.10196 1.00000
  H6 H 0.60196 0.60196 0.60196 1.00000
  H7 H 0.39804 0.10196 0.89804 1.00000
  H8 H 0.10196 0.89804 0.39804 1.00000
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