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TbHfPt

Alexandria ALEX

Alex-ID: agm005676569 · Space group: P-62m (#189)

Basic Information

Formula
TbHfPt
Alex-ID
agm005676569
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
410.04
ų
Cell a
7.0762
Å
Cell b
8.5120
Å
Cell c
8.5120
Å
α angle
67.41
°
β angle
65.44
°
γ angle
65.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHfPt
Tb
6.00 · 33.3%
Hf
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.8274
eV/atom
Corrected total energy
-138.9351
eV
Raw total energy
-138.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

TbHfPt

Computed at

2023-06-18 12:29:09.195814

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: agm005676569).

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 agm005676569
data_agm005676569
_cell_length_a     7.07624
_cell_length_b     8.51195
_cell_length_c     8.51195
_cell_angle_alpha  67.41296
_cell_angle_beta   65.43879
_cell_angle_gamma  65.43879
_cell_volume       410.04438
_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
  Tb1 Tb 0.16525 0.04396 0.54396 1.00000
  Tb2 Tb 0.75317 0.95604 0.45604 1.00000
  Tb3 Tb 0.34129 0.75004 0.25004 1.00000
  Tb4 Tb 0.34137 0.24996 0.74996 1.00000
  Tb5 Tb 0.75348 0.45592 0.95592 1.00000
  Tb6 Tb 0.16532 0.54408 0.04408 1.00000
  Hf1 Hf 0.00733 0.00000 1.00000 1.00000
  Hf2 Hf 0.00733 0.50000 0.50000 1.00000
  Hf3 Hf 0.75327 0.37320 0.37301 1.00000
  Hf4 Hf 0.49948 0.62680 0.62699 1.00000
  Hf5 Hf 0.49948 0.12699 0.12680 1.00000
  Hf6 Hf 0.75327 0.87301 0.87320 1.00000
  Pt1 Pt 0.75356 0.24988 0.74988 1.00000
  Pt2 Pt 0.75332 0.75012 0.25012 1.00000
  Pt3 Pt 0.08640 0.16674 0.16679 1.00000
  Pt4 Pt 0.41993 0.83326 0.83321 1.00000
  Pt5 Pt 0.41993 0.33321 0.33326 1.00000
  Pt6 Pt 0.08640 0.66679 0.66674 1.00000
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