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TmSb3H5

Alexandria ALEX

Alex-ID: agm072298128 · Space group: P1 (#1)

Basic Information

Formula
TmSb3H5
Alex-ID
agm072298128
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.10
ų
Cell a
3.4780
Å
Cell b
5.9462
Å
Cell c
8.9500
Å
α angle
101.73
°
β angle
88.41
°
γ angle
98.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSb3H5
Tm
1.00 · 11.1%
Sb
3.00 · 33.3%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.1725
eV/atom
Corrected total energy
-34.5899
eV
Raw total energy
-34.5899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1244_spg8

Decomposition

SbH3 TmH3 Sb

Computed at

2024-09-25 20:55:03.137234

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: agm072298128).

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 agm072298128
data_agm072298128
_cell_length_a     3.47803
_cell_length_b     5.94623
_cell_length_c     8.94997
_cell_angle_alpha  101.73037
_cell_angle_beta   88.40996
_cell_angle_gamma  98.78867
_cell_volume       179.10120
_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 0.82827 0.85307 0.81591 1.00000
  Sb1 Sb 0.86442 0.44032 0.49661 1.00000
  Sb2 Sb 0.08492 0.38233 0.79452 1.00000
  Sb3 Sb 0.43504 0.85078 0.51043 1.00000
  H1 H 0.35297 0.97575 0.92595 1.00000
  H2 H 0.43559 0.34785 0.10990 1.00000
  H3 H 0.68986 0.87635 0.08105 1.00000
  H4 H 0.89680 0.84487 0.08024 1.00000
  H5 H 0.41214 0.42869 0.18539 1.00000
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