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Ho3(ErPd)4

Alexandria ALEX

Alex-ID: agm003379421 · Space group: Immm (#71)

Basic Information

Formula
Ho3(ErPd)4
Alex-ID
agm003379421
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.16
ų
Cell a
3.8085
Å
Cell b
9.0328
Å
Cell c
9.3066
Å
α angle
119.03
°
β angle
101.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ErPd)4
Ho
3.00 · 27.3%
Er
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.6111
eV/atom
Corrected total energy
-59.4801
eV
Raw total energy
-59.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3135
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

HoErPd ErPd

Computed at

2022-02-09 05:41:20.474268

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: agm003379421).

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 agm003379421
data_agm003379421
_cell_length_a     3.80848
_cell_length_b     9.03284
_cell_length_c     9.30659
_cell_angle_alpha  119.03164
_cell_angle_beta   101.80679
_cell_angle_gamma  90.00000
_cell_volume       272.15957
_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 0.10606 0.10606 0.21212 1.00000
  Ho2 Ho 0.89394 0.89394 0.78788 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.33737 0.15148 0.67474 1.00000
  Er2 Er 0.66263 0.47674 0.32526 1.00000
  Er3 Er 0.66263 0.84852 0.32526 1.00000
  Er4 Er 0.33737 0.52326 0.67474 1.00000
  Pd1 Pd 0.24823 0.74823 0.49647 1.00000
  Pd2 Pd 0.75177 0.25177 0.50353 1.00000
  Pd3 Pd 0.50000 0.82172 0.00000 1.00000
  Pd4 Pd 0.50000 0.17828 1.00000 1.00000
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