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Ho4GaPd2

Alexandria ALEX

Alex-ID: agm003459451 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ho4GaPd2
Alex-ID
agm003459451
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
369.94
ų
Cell a
7.8420
Å
Cell b
7.8420
Å
Cell c
7.8261
Å
α angle
108.78
°
β angle
108.77
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4GaPd2
Ho
8.00 · 57.1%
Ga
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.5079
eV/atom
Corrected total energy
-70.5692
eV
Raw total energy
-70.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Ho2Pd Ho3Ga2 HoPd

Computed at

2022-02-17 13:14:37.132550

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: agm003459451).

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 agm003459451
data_agm003459451
_cell_length_a     7.84203
_cell_length_b     7.84202
_cell_length_c     7.82610
_cell_angle_alpha  108.77596
_cell_angle_beta   108.77045
_cell_angle_gamma  110.95786
_cell_volume       369.94286
_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 0.92908 0.24014 0.30970 1.00000
  Ho2 Ho 0.32123 0.51009 0.19035 1.00000
  Ho3 Ho 0.93034 0.61928 0.69030 1.00000
  Ho4 Ho 0.75985 0.07097 0.69032 1.00000
  Ho5 Ho 0.38070 0.06963 0.30970 1.00000
  Ho6 Ho 0.31961 0.13073 0.80957 1.00000
  Ho7 Ho 0.48993 0.67879 0.80964 1.00000
  Ho8 Ho 0.86923 0.68041 0.19045 1.00000
  Ga1 Ga 0.24998 0.74994 0.49998 1.00000
  Ga2 Ga 0.00004 0.00002 0.99999 1.00000
  Pd1 Pd 0.62511 0.37505 0.75009 1.00000
  Pd2 Pd 0.62508 0.87519 0.25002 1.00000
  Pd3 Pd 0.62496 0.37485 0.24991 1.00000
  Pd4 Pd 0.12485 0.37490 0.74997 1.00000
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