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TmH7C2

Alexandria ALEX

Alex-ID: agm006201560 · Space group: P1 (#1)

Basic Information

Formula
TmH7C2
Alex-ID
agm006201560
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.42
ų
Cell a
3.5296
Å
Cell b
11.1742
Å
Cell c
3.5279
Å
α angle
113.16
°
β angle
59.68
°
γ angle
100.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Tm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2939
eV/atom
Formation energy
-0.1799
eV/atom
Corrected total energy
-47.3967
eV
Raw total energy
-47.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
1.3138
Total magnetisation
0.2798
μB

Additional Information

Prototype ID

AB2C7_989_spg12

Decomposition

TmH3 H4C C

Computed at

2024-02-01 07:02:46

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: agm006201560).

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 agm006201560
data_agm006201560
_cell_length_a     3.52955
_cell_length_b     11.17424
_cell_length_c     3.52788
_cell_angle_alpha  113.15705
_cell_angle_beta   59.67734
_cell_angle_gamma  100.83427
_cell_volume       110.41839
_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 0.11623 0.04911 0.56688 1.00000
  H2 H 0.76443 0.70938 0.50839 1.00000
  H3 H 0.54619 0.62127 0.90100 1.00000
  H4 H 0.94820 0.05031 0.19206 1.00000
  H5 H 0.55031 0.79530 0.12529 1.00000
  H6 H 0.49485 0.04928 0.01968 1.00000
  H7 H 0.05423 0.70467 0.79277 1.00000
  C1 C 0.18515 0.09913 0.32274 1.00000
  C2 C 0.72907 0.70782 0.83185 1.00000
  Tm1 Tm 0.84373 0.27112 0.20752 1.00000
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