Navigation

HEAS Data Platform · Materials Science Database

Tc8H4Ru

Alexandria ALEX

Alex-ID: agm006044707 · Space group: C2/m (#12)

Basic Information

Formula
Tc8H4Ru
Alex-ID
agm006044707
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.72
ų
Cell a
2.8129
Å
Cell b
6.8753
Å
Cell c
7.4612
Å
α angle
81.18
°
β angle
79.13
°
γ angle
78.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc8H4Ru
Tc
8.00 · 61.5%
H
4.00 · 30.8%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-106.1082
eV
Raw total energy
-106.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
6.7535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

Tc2H Tc4H3 TcRu

Computed at

2023-07-10 09:43:06.036203

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: agm006044707).

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 agm006044707
data_agm006044707
_cell_length_a     2.81291
_cell_length_b     6.87534
_cell_length_c     7.46117
_cell_angle_alpha  81.18359
_cell_angle_beta   79.13457
_cell_angle_gamma  78.19597
_cell_volume       137.72191
_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
  Tc1 Tc 0.14140 0.34221 0.37498 1.00000
  Tc2 Tc 0.55337 0.66706 0.22620 1.00000
  Tc3 Tc 0.47806 0.33633 0.70756 1.00000
  Tc4 Tc 0.88998 0.66122 0.55881 1.00000
  Tc5 Tc 0.85396 0.00322 0.28886 1.00000
  Tc6 Tc 0.21675 0.67258 0.89393 1.00000
  Tc7 Tc 0.17748 0.00019 0.64485 1.00000
  Tc8 Tc 0.81469 0.33079 0.03983 1.00000
  H1 H 0.36570 0.83689 0.43170 1.00000
  H2 H 0.84680 0.50431 0.80209 1.00000
  H3 H 0.18463 0.49908 0.13166 1.00000
  H4 H 0.66573 0.16650 0.50204 1.00000
  Ru1 Ru 0.51573 0.00168 0.96685 1.00000
Get direct link