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Tm(HfH4)2

Alexandria ALEX

Alex-ID: agm006489136 · Space group: Immm (#71)

Basic Information

Formula
Tm(HfH4)2
Alex-ID
agm006489136
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
84.90
ų
Cell a
6.1210
Å
Cell b
6.1210
Å
Cell c
6.1210
Å
α angle
145.94
°
β angle
138.27
°
γ angle
54.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(HfH4)2
Tm
1.00 · 9.1%
Hf
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.4658
eV/atom
Corrected total energy
-55.4199
eV
Raw total energy
-55.4199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_143_spg2

Decomposition

Hf4H15 TmH3 HfH2

Computed at

2024-08-14 09:54:59.226683

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: agm006489136).

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 agm006489136
data_agm006489136
_cell_length_a     6.12098
_cell_length_b     6.12098
_cell_length_c     6.12098
_cell_angle_alpha  145.94407
_cell_angle_beta   138.27045
_cell_angle_gamma  54.91533
_cell_volume       84.89764
_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 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.83818 0.33818 0.50000 1.00000
  Hf2 Hf 0.16182 0.66182 0.50000 1.00000
  H1 H 0.58969 0.82745 0.76224 1.00000
  H2 H 0.93479 0.17255 0.76224 1.00000
  H3 H 0.35818 0.35818 0.00000 1.00000
  H4 H 0.21474 0.50000 0.71474 1.00000
  H5 H 0.64182 0.64182 0.00000 1.00000
  H6 H 0.06521 0.82745 0.23776 1.00000
  H7 H 0.41031 0.17255 0.23776 1.00000
  H8 H 0.78526 0.50000 0.28526 1.00000
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