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HoMgPt

Alexandria ALEX

Alex-ID: agm016522835 · Space group: P2_1/m (#11)

Basic Information

Formula
HoMgPt
Alex-ID
agm016522835
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
381.94
ų
Cell a
7.3058
Å
Cell b
4.1159
Å
Cell c
12.7020
Å
α angle
90.00
°
β angle
89.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMgPt
Ho
6.00 · 33.3%
Mg
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.9541
eV/atom
Corrected total energy
-90.7415
eV
Raw total energy
-90.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_348_spg31

Decomposition

HoMgPt

Computed at

2024-12-03 10:46:39

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: agm016522835).

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 agm016522835
data_agm016522835
_cell_length_a     7.30576
_cell_length_b     4.11591
_cell_length_c     12.70200
_cell_angle_alpha  90.00000
_cell_angle_beta   89.64772
_cell_angle_gamma  90.00000
_cell_volume       381.93987
_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 0.95802 0.75000 0.62040 1.00000
  Ho2 Ho 0.54959 0.25000 0.28345 1.00000
  Ho3 Ho 0.45041 0.75000 0.71655 1.00000
  Ho4 Ho 0.84411 0.75000 0.91737 1.00000
  Ho5 Ho 0.04198 0.25000 0.37960 1.00000
  Ho6 Ho 0.15589 0.25000 0.08263 1.00000
  Mg1 Mg 0.49876 0.25000 0.91519 1.00000
  Mg2 Mg 0.63416 0.25000 0.54106 1.00000
  Mg3 Mg 0.87704 0.75000 0.20277 1.00000
  Mg4 Mg 0.36584 0.75000 0.45894 1.00000
  Mg5 Mg 0.12296 0.25000 0.79723 1.00000
  Mg6 Mg 0.50124 0.75000 0.08481 1.00000
  Pt1 Pt 0.75336 0.25000 0.08019 1.00000
  Pt2 Pt 0.25303 0.75000 0.25078 1.00000
  Pt3 Pt 0.75266 0.75000 0.41485 1.00000
  Pt4 Pt 0.24664 0.75000 0.91981 1.00000
  Pt5 Pt 0.24734 0.25000 0.58515 1.00000
  Pt6 Pt 0.74697 0.25000 0.74922 1.00000
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