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Ho3TmPd2

Alexandria ALEX

Alex-ID: agm003423402 · Space group: Ibam (#72)

Basic Information

Formula
Ho3TmPd2
Alex-ID
agm003423402
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
330.27
ų
Cell a
6.8585
Å
Cell b
7.0969
Å
Cell c
8.3900
Å
α angle
115.02
°
β angle
114.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmPd2
Ho
6.00 · 50.0%
Tm
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.5155
eV/atom
Corrected total energy
-63.3710
eV
Raw total energy
-63.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
11.8758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1432_spg72

Decomposition

HoTm3Pd2 Ho2Pd

Computed at

2022-02-13 21:13:58.131229

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: agm003423402).

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 agm003423402
data_agm003423402
_cell_length_a     6.85849
_cell_length_b     7.09689
_cell_length_c     8.38999
_cell_angle_alpha  115.02021
_cell_angle_beta   114.12514
_cell_angle_gamma  90.00000
_cell_volume       330.26882
_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 0.50000 0.25000 0.00000 1.00000
  Ho2 Ho 0.50000 0.75000 0.00000 1.00000
  Ho3 Ho 0.76797 0.01797 0.53594 1.00000
  Ho4 Ho 0.23203 0.48203 0.46406 1.00000
  Ho5 Ho 0.23203 0.98203 0.46406 1.00000
  Ho6 Ho 0.76797 0.51797 0.53594 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.56900 0.36020 0.72039 1.00000
  Pd2 Pd 0.84860 0.13980 0.27961 1.00000
  Pd3 Pd 0.15140 0.86020 0.72039 1.00000
  Pd4 Pd 0.43100 0.63980 0.27961 1.00000
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