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Tm2HfB6

Alexandria ALEX

Alex-ID: agm043166299 · Space group: P6/mmm (#191)

Basic Information

Formula
Tm2HfB6
Alex-ID
agm043166299
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
98.80
ų
Cell a
5.5853
Å
Cell b
5.5853
Å
Cell c
3.6572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HfB6
Tm
2.00 · 22.2%
Hf
1.00 · 11.1%
B
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.7724
eV/atom
Corrected total energy
-65.9123
eV
Raw total energy
-65.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

TmHfB4 TmB2

Computed at

2024-12-04 23:18:55

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: agm043166299).

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 agm043166299
data_agm043166299
_cell_length_a     5.58534
_cell_length_b     5.58534
_cell_length_c     3.65719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.80478
_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 0.33333 0.66667 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  B1 B 0.32592 0.00000 0.50000 1.00000
  B2 B 0.67408 0.00000 0.50000 1.00000
  B3 B 0.00000 0.32592 0.50000 1.00000
  B4 B 0.67408 0.67408 0.50000 1.00000
  B5 B 0.32592 0.32592 0.50000 1.00000
  B6 B 0.00000 0.67408 0.50000 1.00000
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