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Ho2Tm3Pd4

Alexandria ALEX

Alex-ID: agm005684550 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Tm3Pd4
Alex-ID
agm005684550
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
412.52
ų
Cell a
7.6070
Å
Cell b
7.5751
Å
Cell c
7.5670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm3Pd4
Ho
4.00 · 22.2%
Tm
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8427
eV/atom
Corrected total energy
-101.8541
eV
Raw total energy
-101.8541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ho2Pd TmPd

Computed at

2023-06-27 22:19:19.169792

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: agm005684550).

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 agm005684550
data_agm005684550
_cell_length_a     7.60700
_cell_length_b     7.57505
_cell_length_c     7.56696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.90267
_cell_volume       412.51885
_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 0.57977 0.19415 0.32149 1.00000
  Ho2 Ho 0.92023 0.80585 0.82149 1.00000
  Ho3 Ho 0.42023 0.80585 0.67851 1.00000
  Ho4 Ho 0.07977 0.19415 0.17851 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74923 0.24147 0.83546 1.00000
  Tm4 Tm 0.75077 0.75853 0.33546 1.00000
  Tm5 Tm 0.25077 0.75853 0.16454 1.00000
  Tm6 Tm 0.24923 0.24147 0.66454 1.00000
  Pd1 Pd 0.85857 0.08803 0.53623 1.00000
  Pd2 Pd 0.64143 0.91197 0.03623 1.00000
  Pd3 Pd 0.14143 0.91197 0.46377 1.00000
  Pd4 Pd 0.35857 0.08803 0.96377 1.00000
  Pd5 Pd 0.86898 0.49519 0.13332 1.00000
  Pd6 Pd 0.63102 0.50481 0.63332 1.00000
  Pd7 Pd 0.13102 0.50481 0.86668 1.00000
  Pd8 Pd 0.36898 0.49519 0.36668 1.00000
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