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Tm(ZnH3)4

Alexandria ALEX

Alex-ID: agm006499208 · Space group: Im-3 (#204)

Basic Information

Formula
Tm(ZnH3)4
Alex-ID
agm006499208
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
160.36
ų
Cell a
5.9280
Å
Cell b
5.9280
Å
Cell c
5.9280
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ZnH3)4
Tm
1.00 · 5.9%
Zn
4.00 · 23.5%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-49.1014
eV
Raw total energy
-49.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

ZnH2 TmH3 H2

Computed at

2024-08-07 18:36:42.458942

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: agm006499208).

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 agm006499208
data_agm006499208
_cell_length_a     5.92800
_cell_length_b     5.92800
_cell_length_c     5.92800
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       160.36249
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.09485 0.81642 0.27843 1.00000
  H2 H 0.18358 0.27843 0.46200 1.00000
  H3 H 0.72157 0.90515 0.18358 1.00000
  H4 H 0.81642 0.27843 0.09485 1.00000
  H5 H 0.27843 0.09485 0.81642 1.00000
  H6 H 0.81642 0.72157 0.53800 1.00000
  H7 H 0.27843 0.46200 0.18358 1.00000
  H8 H 0.72157 0.53800 0.81642 1.00000
  H9 H 0.18358 0.72157 0.90515 1.00000
  H10 H 0.53800 0.81642 0.72157 1.00000
  H11 H 0.46200 0.18358 0.27843 1.00000
  H12 H 0.90515 0.18358 0.72157 1.00000
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