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TlCr2HRu6

Alexandria ALEX

Alex-ID: agm007653225 · Space group: R-3m (#166)

Basic Information

Formula
TlCr2HRu6
Alex-ID
agm007653225
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.97
ų
Cell a
5.3679
Å
Cell b
5.3679
Å
Cell c
7.5759
Å
α angle
69.53
°
β angle
69.53
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr2HRu6
Tl
1.00 · 10.0%
Cr
2.00 · 20.0%
H
1.00 · 10.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5397
eV/atom
Formation energy
0.5192
eV/atom
Corrected total energy
-75.3153
eV
Raw total energy
-75.3153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.8227
Total magnetisation
0.4947
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Tl CrH Ru Cr

Computed at

2024-06-24 12:11:04.559563

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: agm007653225).

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 agm007653225
data_agm007653225
_cell_length_a     5.36785
_cell_length_b     5.36785
_cell_length_c     7.57588
_cell_angle_alpha  69.52559
_cell_angle_beta   69.52559
_cell_angle_gamma  60.02272
_cell_volume       172.97460
_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
  Cr1 Cr 0.29106 0.29106 0.12855 1.00000
  Cr2 Cr 0.70894 0.70894 0.87145 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.77854 0.77854 0.15127 1.00000
  Ru2 Ru 0.77885 0.29381 0.15085 1.00000
  Ru3 Ru 0.29381 0.77885 0.15085 1.00000
  Ru4 Ru 0.70619 0.22115 0.84915 1.00000
  Ru5 Ru 0.22115 0.70619 0.84915 1.00000
  Ru6 Ru 0.22146 0.22146 0.84873 1.00000
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