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Ho3Zn2InPd3

Alexandria ALEX

Alex-ID: agm033172181 · Space group: Amm2 (#38)

Basic Information

Formula
Ho3Zn2InPd3
Alex-ID
agm033172181
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
183.64
ų
Cell a
7.4200
Å
Cell b
7.4200
Å
Cell c
3.8533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zn2InPd3
Ho
3.00 · 33.3%
Zn
2.00 · 22.2%
In
1.00 · 11.1%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.7593
eV/atom
Corrected total energy
-41.4743
eV
Raw total energy
-41.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
6.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_84_spg6

Decomposition

HoZnPd HoInPd

Computed at

2025-01-17 12:39:00

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: agm033172181).

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 agm033172181
data_agm033172181
_cell_length_a     7.41995
_cell_length_b     7.41995
_cell_length_c     3.85326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04588
_cell_volume       183.63694
_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 0.39569 0.39569 0.50000 1.00000
  Ho2 Ho 0.58735 0.00486 0.50000 1.00000
  Ho3 Ho 0.00486 0.58735 0.50000 1.00000
  Zn1 Zn 0.25287 0.99355 0.00000 1.00000
  Zn2 Zn 0.99355 0.25287 0.00000 1.00000
  In1 In 0.75217 0.75217 0.00000 1.00000
  Pd1 Pd 0.66471 0.33086 0.00000 1.00000
  Pd2 Pd 0.33086 0.66471 0.00000 1.00000
  Pd3 Pd 0.01593 0.01593 0.50000 1.00000
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