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Tm(HfSc2)6

Alexandria ALEX

Alex-ID: agm003686151 · Space group: R-3m (#166)

Basic Information

Formula
Tm(HfSc2)6
Alex-ID
agm003686151
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
508.44
ų
Cell a
8.0195
Å
Cell b
8.0195
Å
Cell c
8.0195
Å
α angle
95.39
°
β angle
95.39
°
γ angle
95.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(HfSc2)6
Tm
1.00 · 5.3%
Hf
6.00 · 31.6%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.5186
eV/atom
Formation energy
0.5134
eV/atom
Corrected total energy
-130.4155
eV
Raw total energy
-130.4155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_27_spg166

Decomposition

Hf2Sc Tm Sc

Computed at

2022-04-13 06:06:11.167952

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: agm003686151).

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 agm003686151
data_agm003686151
_cell_length_a     8.01946
_cell_length_b     8.01946
_cell_length_c     8.01946
_cell_angle_alpha  95.39005
_cell_angle_beta   95.39005
_cell_angle_gamma  95.39005
_cell_volume       508.43899
_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
  Hf1 Hf 0.73023 0.18571 0.18571 1.00000
  Hf2 Hf 0.18571 0.18571 0.73023 1.00000
  Hf3 Hf 0.18571 0.73023 0.18571 1.00000
  Hf4 Hf 0.81429 0.81429 0.26977 1.00000
  Hf5 Hf 0.26977 0.81429 0.81429 1.00000
  Hf6 Hf 0.81429 0.26977 0.81429 1.00000
  Sc1 Sc 0.87452 0.12548 0.50000 1.00000
  Sc2 Sc 0.79868 0.51539 0.51539 1.00000
  Sc3 Sc 0.51539 0.51539 0.79868 1.00000
  Sc4 Sc 0.48461 0.20132 0.48461 1.00000
  Sc5 Sc 0.48461 0.48461 0.20132 1.00000
  Sc6 Sc 0.20132 0.48461 0.48461 1.00000
  Sc7 Sc 0.12548 0.50000 0.87452 1.00000
  Sc8 Sc 0.50000 0.87452 0.12548 1.00000
  Sc9 Sc 0.12548 0.87452 0.50000 1.00000
  Sc10 Sc 0.87452 0.50000 0.12548 1.00000
  Sc11 Sc 0.50000 0.12548 0.87452 1.00000
  Sc12 Sc 0.51539 0.79868 0.51539 1.00000
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