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TcH7C2

Alexandria ALEX

Alex-ID: agm006201437 · Space group: P1 (#1)

Basic Information

Formula
TcH7C2
Alex-ID
agm006201437
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.68
ų
Cell a
3.3873
Å
Cell b
5.3644
Å
Cell c
7.7975
Å
α angle
139.75
°
β angle
97.88
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Tc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4772
eV/atom
Formation energy
0.1485
eV/atom
Corrected total energy
-50.0074
eV
Raw total energy
-50.0074
eV

Electronic Structure

Indirect band gap
0.8687
eV
Direct band gap
1.2916
eV
DOS at Fermi level
-0.0424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1161_spg1

Decomposition

H4C Tc C

Computed at

2024-02-06 18:36:42

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: agm006201437).

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 agm006201437
data_agm006201437
_cell_length_a     3.38729
_cell_length_b     5.36441
_cell_length_c     7.79755
_cell_angle_alpha  139.74642
_cell_angle_beta   97.87829
_cell_angle_gamma  84.54173
_cell_volume       90.68047
_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 0.47273 0.93596 0.24717 1.00000
  H2 H 0.46577 0.85478 0.85974 1.00000
  H3 H 0.15587 0.66488 0.56274 1.00000
  H4 H 0.98939 0.32718 0.14411 1.00000
  H5 H 0.55113 0.81774 0.41102 1.00000
  H6 H 0.96063 0.97994 0.38924 1.00000
  H7 H 0.91497 0.50372 0.89145 1.00000
  C1 C 0.26943 0.93060 0.77445 1.00000
  C2 C 0.68386 0.80940 0.28455 1.00000
  Tc1 Tc 0.76862 0.23318 0.90370 1.00000
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