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TmH3

Alexandria ALEX

Alex-ID: agm083085331 · Space group: P-1 (#2)

Basic Information

Formula
TmH3
Alex-ID
agm083085331
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.91
ų
Cell a
3.4493
Å
Cell b
6.0246
Å
Cell c
8.1327
Å
α angle
100.63
°
β angle
99.70
°
γ angle
101.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH3
Tm
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.6097
eV/atom
Corrected total energy
-66.5180
eV
Raw total energy
-66.5180
eV

Electronic Structure

Indirect band gap
1.2694
eV
Direct band gap
1.7012
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1761_spg1

Decomposition

TmH3

Computed at

2025-05-26 21:50:25

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: agm083085331).

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 agm083085331
data_agm083085331
_cell_length_a     3.44929
_cell_length_b     6.02463
_cell_length_c     8.13275
_cell_angle_alpha  100.62567
_cell_angle_beta   99.70245
_cell_angle_gamma  101.67344
_cell_volume       158.90739
_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 0.35230 0.33215 0.94310 1.00000
  Tm2 Tm 0.18697 0.56257 0.36747 1.00000
  Tm3 Tm 0.81303 0.93742 0.13253 1.00000
  Tm4 Tm 0.64770 0.16786 0.55690 1.00000
  H1 H 0.18125 0.10672 0.69745 1.00000
  H2 H 0.34788 0.89908 0.29844 1.00000
  H3 H 0.77472 0.06821 0.90044 1.00000
  H4 H 0.22529 0.43178 0.59956 1.00000
  H5 H 0.96290 0.32888 0.12420 1.00000
  H6 H 0.64450 0.39854 0.40629 1.00000
  H7 H 0.03709 0.17113 0.37580 1.00000
  H8 H 0.35550 0.10149 0.09374 1.00000
  H9 H 0.65210 0.60092 0.20155 1.00000
  H10 H 0.81875 0.39327 0.80255 1.00000
  H11 H 0.20948 0.69839 0.00800 1.00000
  H12 H 0.79053 0.80161 0.49198 1.00000
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