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TmH6C

Alexandria ALEX

Alex-ID: agm079285482 · Space group: C2 (#5)

Basic Information

Formula
TmH6C
Alex-ID
agm079285482
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
80.33
ų
Cell a
7.6187
Å
Cell b
8.4700
Å
Cell c
3.4719
Å
α angle
78.21
°
β angle
89.96
°
γ angle
155.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH6C
Tm
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
-0.3339
eV/atom
Corrected total energy
-35.8049
eV
Raw total energy
-35.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

TmH3 H4C C

Computed at

2025-06-27 10:23:48

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: agm079285482).

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 agm079285482
data_agm079285482
_cell_length_a     7.61873
_cell_length_b     8.47000
_cell_length_c     3.47190
_cell_angle_alpha  78.20636
_cell_angle_beta   89.95839
_cell_angle_gamma  155.60375
_cell_volume       80.33188
_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
  Tm1 Tm 0.62536 0.96972 0.02306 1.00000
  H1 H 0.09057 0.31431 0.35095 1.00000
  H2 H 0.86591 0.68436 0.99400 1.00000
  H3 H 0.16036 0.62516 0.69599 1.00000
  H4 H 0.30934 0.03913 0.18597 1.00000
  H5 H 0.38447 0.25251 0.71037 1.00000
  H6 H 0.93922 0.89663 0.25618 1.00000
  C1 C 0.12478 0.96817 0.03348 1.00000
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