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TlGe(H4Ru)2

Alexandria ALEX

Alex-ID: agm007474823 · Space group: C2/m (#12)

Basic Information

Formula
TlGe(H4Ru)2
Alex-ID
agm007474823
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.54
ų
Cell a
4.3521
Å
Cell b
4.3562
Å
Cell c
7.5067
Å
α angle
74.26
°
β angle
74.38
°
γ angle
63.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGe(H4Ru)2
Tl
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-51.2383
eV
Raw total energy
-51.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_413_spg12

Decomposition

TlH4 H2 Ge3Ru2 H8Ru3

Computed at

2025-05-28 04:54:40

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: agm007474823).

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 agm007474823
data_agm007474823
_cell_length_a     4.35208
_cell_length_b     4.35616
_cell_length_c     7.50673
_cell_angle_alpha  74.26129
_cell_angle_beta   74.38399
_cell_angle_gamma  63.27654
_cell_volume       120.54140
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94057 0.50148 0.71907 1.00000
  H2 H 0.52100 0.52023 0.13213 1.00000
  H3 H 0.05943 0.49852 0.28093 1.00000
  H4 H 0.47900 0.47977 0.86787 1.00000
  H5 H 0.50315 0.05719 0.28017 1.00000
  H6 H 0.49685 0.94281 0.71983 1.00000
  H7 H 0.07734 0.07506 0.23814 1.00000
  H8 H 0.92266 0.92494 0.76186 1.00000
  Ru1 Ru 0.30091 0.29974 0.10600 1.00000
  Ru2 Ru 0.69909 0.70026 0.89400 1.00000
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