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Tm5(HC)2

Alexandria ALEX

Alex-ID: agm007147140 · Space group: C2/c (#15)

Basic Information

Formula
Tm5(HC)2
Alex-ID
agm007147140
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.73
ų
Cell a
8.2699
Å
Cell b
8.2699
Å
Cell c
6.9183
Å
α angle
83.30
°
β angle
83.30
°
γ angle
41.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(HC)2
Tm
10.00 · 55.6%
H
4.00 · 22.2%
C
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-99.6298
eV
Raw total energy
-99.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.5795
Total magnetisation
0.8811
μB

Additional Information

Prototype ID

A2B2C5_270_spg12

Decomposition

TmH2 Tm2C

Computed at

2024-05-11 09:21:39.456788

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: agm007147140).

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 agm007147140
data_agm007147140
_cell_length_a     8.26986
_cell_length_b     8.26986
_cell_length_c     6.91834
_cell_angle_alpha  83.30463
_cell_angle_beta   83.30463
_cell_angle_gamma  41.77169
_cell_volume       312.73116
_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 0.28863 0.33074 0.25355 1.00000
  Tm2 Tm 0.66926 0.71137 0.24645 1.00000
  Tm3 Tm 0.33074 0.28863 0.75355 1.00000
  Tm4 Tm 0.71137 0.66926 0.74645 1.00000
  Tm5 Tm 0.08759 0.12829 0.04474 1.00000
  Tm6 Tm 0.91241 0.87171 0.95526 1.00000
  Tm7 Tm 0.12829 0.08759 0.54474 1.00000
  Tm8 Tm 0.87171 0.91241 0.45526 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.50000 0.50000 1.00000
  H1 H 0.77935 0.47934 0.50516 1.00000
  H2 H 0.22065 0.52066 0.49484 1.00000
  H3 H 0.47934 0.77935 0.00516 1.00000
  H4 H 0.52066 0.22065 0.99484 1.00000
  C1 C 0.00000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.77846 0.22154 0.25000 1.00000
  C4 C 0.22154 0.77846 0.75000 1.00000
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