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TmCoH6

Alexandria ALEX

Alex-ID: agm080413276 · Space group: Pmm2 (#25)

Basic Information

Formula
TmCoH6
Alex-ID
agm080413276
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
88.73
ų
Cell a
3.3339
Å
Cell b
4.3318
Å
Cell c
6.1441
Å
α angle
90.35
°
β angle
89.95
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCoH6
Tm
1.00 · 12.5%
Co
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-33.3268
eV
Raw total energy
-33.3268
eV

Electronic Structure

Indirect band gap
0.5905
eV
Direct band gap
0.8755
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_1132_spg2

Decomposition

TmCoH6

Computed at

2025-06-27 10:14:07

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: agm080413276).

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 agm080413276
data_agm080413276
_cell_length_a     3.33388
_cell_length_b     4.33175
_cell_length_c     6.14405
_cell_angle_alpha  90.35329
_cell_angle_beta   89.95071
_cell_angle_gamma  90.03072
_cell_volume       88.72784
_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 0.50012 0.62551 0.28684 1.00000
  Co1 Co 0.00012 0.12566 0.29729 1.00000
  H1 H 0.99963 0.37365 0.48159 1.00000
  H2 H 0.99998 0.88120 0.48177 1.00000
  H3 H 0.00036 0.88285 0.11043 1.00000
  H4 H 0.00051 0.36479 0.11019 1.00000
  H5 H 0.49226 0.53550 0.86569 1.00000
  H6 H 0.50703 0.71084 0.86618 1.00000
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