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HoMnSi2Pd

Alexandria ALEX

Alex-ID: agm048752885 · Space group: I-4m2 (#119)

Basic Information

Formula
HoMnSi2Pd
Alex-ID
agm048752885
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.81
ų
Cell a
5.8383
Å
Cell b
5.8383
Å
Cell c
5.8383
Å
α angle
139.30
°
β angle
139.30
°
γ angle
58.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMnSi2Pd
Ho
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.7287
eV/atom
Corrected total energy
-33.4304
eV
Raw total energy
-33.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8206
Total magnetisation
3.2386
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

HoSiPd MnSi

Computed at

2025-04-16 04:20:48

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: agm048752885).

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 agm048752885
data_agm048752885
_cell_length_a     5.83825
_cell_length_b     5.83825
_cell_length_c     5.83825
_cell_angle_alpha  139.30050
_cell_angle_beta   139.30050
_cell_angle_gamma  58.91695
_cell_volume       83.81413
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.11560 0.11560 0.00000 1.00000
  Si2 Si 0.88440 0.88440 0.00000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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