Navigation

HEAS Data Platform · Materials Science Database

Ho3Tm3Bi2Pd

Alexandria ALEX

Alex-ID: agm035908702 · Space group: P-62m (#189)

Basic Information

Formula
Ho3Tm3Bi2Pd
Alex-ID
agm035908702
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
249.98
ų
Cell a
8.3879
Å
Cell b
8.3879
Å
Cell c
4.1027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm3Bi2Pd
Ho
3.00 · 33.3%
Tm
3.00 · 33.3%
Bi
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.6026
eV/atom
Corrected total energy
-45.5283
eV
Raw total energy
-45.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
10.8723
Total magnetisation
1.5462
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm5Bi2Pd HoTm17 Tm2Pd Ho5Bi3

Computed at

2024-12-20 06:32:01

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: agm035908702).

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 agm035908702
data_agm035908702
_cell_length_a     8.38786
_cell_length_b     8.38786
_cell_length_c     4.10273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.98066
_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
  Ho1 Ho 0.39605 0.00000 0.50000 1.00000
  Ho2 Ho 0.60395 0.60395 0.50000 1.00000
  Ho3 Ho 0.00000 0.39605 0.50000 1.00000
  Tm1 Tm 0.00000 0.75945 0.00000 1.00000
  Tm2 Tm 0.24055 0.24055 0.00000 1.00000
  Tm3 Tm 0.75945 0.00000 0.00000 1.00000
  Bi1 Bi 0.66667 0.33333 0.00000 1.00000
  Bi2 Bi 0.33333 0.66667 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link