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TmCo(H4Os)2

Alexandria ALEX

Alex-ID: agm007167368 · Space group: P-1 (#2)

Basic Information

Formula
TmCo(H4Os)2
Alex-ID
agm007167368
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.66
ų
Cell a
4.5422
Å
Cell b
4.4918
Å
Cell c
5.8284
Å
α angle
90.34
°
β angle
68.03
°
γ angle
59.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCo(H4Os)2
Tm
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.1368
eV/atom
Corrected total energy
-61.6145
eV
Raw total energy
-61.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
3.1565
Total magnetisation
0.4267
μB

Additional Information

Prototype ID

ABC2D8_193_spg2

Decomposition

TmCoH6 Os H2

Computed at

2024-03-16 02:38:13.169829

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: agm007167368).

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 agm007167368
data_agm007167368
_cell_length_a     4.54224
_cell_length_b     4.49182
_cell_length_c     5.82838
_cell_angle_alpha  90.33684
_cell_angle_beta   68.03350
_cell_angle_gamma  59.10315
_cell_volume       91.65833
_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 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24863 0.87671 0.42236 1.00000
  H2 H 0.66854 0.97145 0.27811 1.00000
  H3 H 0.75137 0.12329 0.57764 1.00000
  H4 H 0.22717 0.66477 0.13706 1.00000
  H5 H 0.77283 0.33523 0.86294 1.00000
  H6 H 0.74132 0.36251 0.27061 1.00000
  H7 H 0.25868 0.63749 0.72939 1.00000
  H8 H 0.33146 0.02855 0.72189 1.00000
  Os1 Os 0.59446 0.71285 0.13012 1.00000
  Os2 Os 0.40554 0.28715 0.86988 1.00000
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