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Tl2BH7

Alexandria ALEX

Alex-ID: agm006197847 · Space group: P1 (#1)

Basic Information

Formula
Tl2BH7
Alex-ID
agm006197847
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.46
ų
Cell a
10.0005
Å
Cell b
8.3738
Å
Cell c
8.0646
Å
α angle
154.03
°
β angle
37.36
°
γ angle
135.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BH7
H
7.00 · 70.0%
Tl
2.00 · 20.0%
B
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-33.1246
eV
Raw total energy
-33.1246
eV

Electronic Structure

Indirect band gap
1.2669
eV
Direct band gap
1.4998
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1608_spg1

Decomposition

TlBH4 TlH3

Computed at

2024-02-01 08:43:34

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: agm006197847).

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 agm006197847
data_agm006197847
_cell_length_a     10.00050
_cell_length_b     8.37383
_cell_length_c     8.06464
_cell_angle_alpha  154.02605
_cell_angle_beta   37.35920
_cell_angle_gamma  135.29176
_cell_volume       179.46277
_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
  H1 H 0.14867 0.62349 0.08048 1.00000
  H2 H 0.96998 0.13838 0.77084 1.00000
  H3 H 0.02348 0.25426 0.01707 1.00000
  H4 H 0.81147 0.61637 0.45886 1.00000
  H5 H 0.42015 0.91423 0.76457 1.00000
  H6 H 0.95190 0.30436 0.86884 1.00000
  H7 H 0.91650 0.37300 0.72580 1.00000
  Tl1 Tl 0.25511 0.44299 0.33095 1.00000
  Tl2 Tl 0.74769 0.92949 0.31981 1.00000
  B1 B 0.98742 0.46083 0.13092 1.00000
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