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Ho2Er3Pd4

Alexandria ALEX

Alex-ID: agm003336239 · Space group: Cmce (#64)

Basic Information

Formula
Ho2Er3Pd4
Alex-ID
agm003336239
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
420.46
ų
Cell a
6.6117
Å
Cell b
7.3254
Å
Cell c
9.2894
Å
α angle
90.00
°
β angle
110.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3Pd4
Ho
4.00 · 22.2%
Er
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.7143
eV/atom
Corrected total energy
-100.0921
eV
Raw total energy
-100.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7479
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ho2Pd ErPd

Computed at

2022-01-30 00:39:55.424435

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: agm003336239).

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 agm003336239
data_agm003336239
_cell_length_a     6.61169
_cell_length_b     7.32540
_cell_length_c     9.28942
_cell_angle_alpha  90.00000
_cell_angle_beta   110.84690
_cell_angle_gamma  90.00000
_cell_volume       420.46353
_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 0.09456 0.58361 0.18912 1.00000
  Ho2 Ho 0.90544 0.41639 0.81088 1.00000
  Ho3 Ho 0.40544 0.08361 0.81088 1.00000
  Ho4 Ho 0.59456 0.91639 0.18912 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.51662 0.75000 0.53324 1.00000
  Er4 Er 0.98338 0.25000 0.46676 1.00000
  Er5 Er 0.48338 0.25000 0.46676 1.00000
  Er6 Er 0.01662 0.75000 0.53324 1.00000
  Pd1 Pd 0.68120 0.75000 0.86241 1.00000
  Pd2 Pd 0.81880 0.25000 0.13759 1.00000
  Pd3 Pd 0.31880 0.25000 0.13759 1.00000
  Pd4 Pd 0.18120 0.75000 0.86241 1.00000
  Pd5 Pd 0.16553 0.96087 0.33106 1.00000
  Pd6 Pd 0.83447 0.03913 0.66894 1.00000
  Pd7 Pd 0.33447 0.46087 0.66894 1.00000
  Pd8 Pd 0.66553 0.53913 0.33106 1.00000
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