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NaBe2TlH8

Alexandria ALEX

Alex-ID: agm007442209 · Space group: P-3m1 (#164)

Basic Information

Formula
NaBe2TlH8
Alex-ID
agm007442209
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
132.68
ų
Cell a
4.8906
Å
Cell b
4.8906
Å
Cell c
6.4053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2TlH8
Na
1.00 · 8.3%
Be
2.00 · 16.7%
Tl
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3691
eV/atom
Formation energy
0.1920
eV/atom
Corrected total energy
-34.7512
eV
Raw total energy
-34.7512
eV

Electronic Structure

Indirect band gap
0.1787
eV
Direct band gap
0.5207
eV
DOS at Fermi level
1.5834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_85_spg8

Decomposition

NaBeH3 BeH2 TlH3

Computed at

2024-08-07 23:20:16.172526

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: agm007442209).

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 agm007442209
data_agm007442209
_cell_length_a     4.89059
_cell_length_b     4.89059
_cell_length_c     6.40533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.67649
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66667 0.33333 0.64408 1.00000
  Be2 Be 0.33333 0.66667 0.35592 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  H1 H 0.33333 0.66667 0.57067 1.00000
  H2 H 0.34959 0.17482 0.73282 1.00000
  H3 H 0.82518 0.17478 0.73282 1.00000
  H4 H 0.66667 0.33333 0.42933 1.00000
  H5 H 0.17482 0.82522 0.26718 1.00000
  H6 H 0.65041 0.82518 0.26718 1.00000
  H7 H 0.17478 0.34959 0.26718 1.00000
  H8 H 0.82522 0.65041 0.73282 1.00000
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