Navigation

HEAS Data Platform · Materials Science Database

Tm2TaH8

Alexandria ALEX

Alex-ID: agm006405873 · Space group: C2/m (#12)

Basic Information

Formula
Tm2TaH8
Alex-ID
agm006405873
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.25
ų
Cell a
5.6951
Å
Cell b
5.6951
Å
Cell c
3.6576
Å
α angle
79.23
°
β angle
79.23
°
γ angle
48.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2TaH8
Tm
2.00 · 18.2%
Ta
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.4577
eV/atom
Corrected total energy
-51.7481
eV
Raw total energy
-51.7481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3340_spg12

Decomposition

TmH3 TaH2

Computed at

2024-08-14 09:52:28.178246

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: agm006405873).

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 agm006405873
data_agm006405873
_cell_length_a     5.69513
_cell_length_b     5.69513
_cell_length_c     3.65758
_cell_angle_alpha  79.22896
_cell_angle_beta   79.22896
_cell_angle_gamma  48.71365
_cell_volume       87.24647
_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 0.66210 0.66210 0.79478 1.00000
  Tm2 Tm 0.33790 0.33790 0.20522 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  H1 H 0.90347 0.39499 0.28699 1.00000
  H2 H 0.60501 0.09653 0.71301 1.00000
  H3 H 0.16977 0.16977 0.70275 1.00000
  H4 H 0.21314 0.78686 0.00000 1.00000
  H5 H 0.83023 0.83023 0.29725 1.00000
  H6 H 0.39499 0.90347 0.28699 1.00000
  H7 H 0.09653 0.60501 0.71301 1.00000
  H8 H 0.78686 0.21314 0.00000 1.00000
Get direct link