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Th2TlH7

Alexandria ALEX

Alex-ID: agm006204342 · Space group: C2/m (#12)

Basic Information

Formula
Th2TlH7
Alex-ID
agm006204342
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.36
ų
Cell a
3.7959
Å
Cell b
3.7961
Å
Cell c
10.2405
Å
α angle
96.08
°
β angle
83.91
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TlH7
H
7.00 · 70.0%
Th
2.00 · 20.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-43.5878
eV
Raw total energy
-43.5878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.0934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_735_spg8

Decomposition

ThH3 Th4H15 Tl

Computed at

2024-02-06 12:06:43

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: agm006204342).

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 agm006204342
data_agm006204342
_cell_length_a     3.79592
_cell_length_b     3.79614
_cell_length_c     10.24048
_cell_angle_alpha  96.08474
_cell_angle_beta   83.91481
_cell_angle_gamma  119.58371
_cell_volume       127.35734
_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 0.14755 0.18113 0.37744 1.00000
  H2 H 0.79895 0.53029 0.61621 1.00000
  H3 H 0.12406 0.20528 0.66076 1.00000
  H4 H 0.18297 0.14563 0.18057 1.00000
  H5 H 0.47337 0.85556 0.49677 1.00000
  H6 H 0.82246 0.50623 0.33289 1.00000
  H7 H 0.76345 0.56600 0.81306 1.00000
  Th1 Th 0.44929 0.87985 0.70884 1.00000
  Th2 Th 0.49716 0.83151 0.28477 1.00000
  Tl1 Tl 0.97313 0.35591 0.99686 1.00000
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