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TmAgH6

Alexandria ALEX

Alex-ID: agm079430833 · Space group: Cm (#8)

Basic Information

Formula
TmAgH6
Alex-ID
agm079430833
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.83
ų
Cell a
4.2765
Å
Cell b
6.3210
Å
Cell c
5.7528
Å
α angle
42.06
°
β angle
48.92
°
γ angle
47.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAgH6
Tm
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-0.1542
eV/atom
Corrected total energy
-27.9946
eV
Raw total energy
-27.9946
eV

Electronic Structure

Indirect band gap
1.6114
eV
Direct band gap
2.1802
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_32_spg2

Decomposition

TmH3 H2 Ag

Computed at

2025-06-26 13:47:48

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: agm079430833).

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 agm079430833
data_agm079430833
_cell_length_a     4.27648
_cell_length_b     6.32098
_cell_length_c     5.75284
_cell_angle_alpha  42.05697
_cell_angle_beta   48.92089
_cell_angle_gamma  47.41996
_cell_volume       72.83241
_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 0.84982 0.66495 0.76371 1.00000
  Ag1 Ag 0.72222 0.00925 0.07524 1.00000
  H1 H 0.23001 0.66437 0.23598 1.00000
  H2 H 0.49875 0.15132 0.79124 1.00000
  H3 H 0.02271 0.44476 0.20434 1.00000
  H4 H 0.40221 0.73637 0.62074 1.00000
  H5 H 0.82348 0.38566 0.32249 1.00000
  H6 H 0.70080 0.19331 0.23625 1.00000
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