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TbHoPt

Alexandria ALEX

Alex-ID: agm005646649 · Space group: Cmcm (#63)

Basic Information

Formula
TbHoPt
Alex-ID
agm005646649
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.39
ų
Cell a
3.6248
Å
Cell b
5.1447
Å
Cell c
8.1611
Å
α angle
90.00
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoPt
Tb
2.00 · 33.3%
Ho
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.7943
eV/atom
Corrected total energy
-35.3634
eV
Raw total energy
-35.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
4.2827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

TbHoPt

Computed at

2023-06-18 12:24:54.398899

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: agm005646649).

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 agm005646649
data_agm005646649
_cell_length_a     3.62484
_cell_length_b     5.14472
_cell_length_c     8.16105
_cell_angle_alpha  90.00000
_cell_angle_beta   102.83134
_cell_angle_gamma  90.00000
_cell_volume       148.39319
_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 0.92727 0.25000 0.85454 1.00000
  Tb2 Tb 0.07273 0.75000 0.14546 1.00000
  Ho1 Ho 0.21796 0.25000 0.43592 1.00000
  Ho2 Ho 0.78204 0.75000 0.56408 1.00000
  Pt1 Pt 0.57694 0.25000 0.15388 1.00000
  Pt2 Pt 0.42306 0.75000 0.84612 1.00000
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