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Tm2Co3MoH12

Alexandria ALEX

Alex-ID: agm006597652 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Co3MoH12
Alex-ID
agm006597652
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.55
ų
Cell a
5.8532
Å
Cell b
5.8532
Å
Cell c
5.8532
Å
α angle
56.87
°
β angle
56.87
°
γ angle
56.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co3MoH12
Tm
2.00 · 11.1%
Co
3.00 · 16.7%
Mo
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.2569
eV/atom
Corrected total energy
-84.6462
eV
Raw total energy
-84.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3514
Total magnetisation
1.2936
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Co3Mo TmCoH6 Mo

Computed at

2024-02-26 10:34:50

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: agm006597652).

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 agm006597652
data_agm006597652
_cell_length_a     5.85319
_cell_length_b     5.85319
_cell_length_c     5.85319
_cell_angle_alpha  56.86726
_cell_angle_beta   56.86726
_cell_angle_gamma  56.86726
_cell_volume       131.54641
_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 0.38755 0.38755 0.38755 1.00000
  Tm2 Tm 0.61245 0.61245 0.61245 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  H1 H 0.67476 0.15763 0.67476 1.00000
  H2 H 0.12252 0.59393 0.12252 1.00000
  H3 H 0.59393 0.12252 0.12252 1.00000
  H4 H 0.15763 0.67476 0.67476 1.00000
  H5 H 0.12252 0.12252 0.59393 1.00000
  H6 H 0.67476 0.67476 0.15763 1.00000
  H7 H 0.32524 0.84237 0.32524 1.00000
  H8 H 0.87748 0.40607 0.87748 1.00000
  H9 H 0.40607 0.87748 0.87748 1.00000
  H10 H 0.84237 0.32524 0.32524 1.00000
  H11 H 0.87748 0.87748 0.40607 1.00000
  H12 H 0.32524 0.32524 0.84237 1.00000
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