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Ho2Er(GaPd)3

Alexandria ALEX

Alex-ID: agm034134649 · Space group: Amm2 (#38)

Basic Information

Formula
Ho2Er(GaPd)3
Alex-ID
agm034134649
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
176.25
ų
Cell a
7.4299
Å
Cell b
7.4299
Å
Cell c
3.6846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er(GaPd)3
Ho
2.00 · 22.2%
Er
1.00 · 11.1%
Ga
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.8851
eV/atom
Corrected total energy
-46.3524
eV
Raw total energy
-46.3524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.3934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_29_spg189

Decomposition

ErGaPd HoGaPd

Computed at

2024-12-03 03:46:31

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: agm034134649).

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 agm034134649
data_agm034134649
_cell_length_a     7.42988
_cell_length_b     7.42988
_cell_length_c     3.68465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94412
_cell_volume       176.25240
_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 0.00032 0.59464 0.00000 1.00000
  Ho2 Ho 0.59464 0.00032 0.00000 1.00000
  Er1 Er 0.40519 0.40519 0.00000 1.00000
  Ga1 Ga 0.73995 0.73995 0.50000 1.00000
  Ga2 Ga 0.00048 0.25999 0.50000 1.00000
  Ga3 Ga 0.25999 0.00048 0.50000 1.00000
  Pd1 Pd 0.33397 0.66611 0.50000 1.00000
  Pd2 Pd 0.66611 0.33397 0.50000 1.00000
  Pd3 Pd 0.00051 0.00051 0.00000 1.00000
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