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HoMg3Pt2

Alexandria ALEX

Alex-ID: agm005604349 · Space group: Immm (#71)

Basic Information

Formula
HoMg3Pt2
Alex-ID
agm005604349
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.77
ų
Cell a
3.9904
Å
Cell b
8.3955
Å
Cell c
8.3970
Å
α angle
66.17
°
β angle
76.25
°
γ angle
76.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg3Pt2
Ho
2.00 · 16.7%
Mg
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.7639
eV/atom
Corrected total energy
-52.2438
eV
Raw total energy
-52.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
5.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1054_spg12

Decomposition

HoMgPt Mg2Pt

Computed at

2023-08-22 14:32:29.591642

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: agm005604349).

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 agm005604349
data_agm005604349
_cell_length_a     3.99042
_cell_length_b     8.39549
_cell_length_c     8.39701
_cell_angle_alpha  66.17385
_cell_angle_beta   76.25450
_cell_angle_gamma  76.25196
_cell_volume       246.77060
_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 0.87094 0.12890 0.12921 1.00000
  Ho2 Ho 0.12906 0.87110 0.87079 1.00000
  Mg1 Mg 0.33135 0.47272 0.86457 1.00000
  Mg2 Mg 0.99979 0.34447 0.65595 1.00000
  Mg3 Mg 0.66841 0.13619 0.52698 1.00000
  Mg4 Mg 0.33159 0.86381 0.47302 1.00000
  Mg5 Mg 0.00021 0.65553 0.34405 1.00000
  Mg6 Mg 0.66865 0.52728 0.13543 1.00000
  Pt1 Pt 0.50000 0.15043 0.84957 1.00000
  Pt2 Pt 0.50000 0.84957 0.15043 1.00000
  Pt3 Pt 0.79387 0.70590 0.70637 1.00000
  Pt4 Pt 0.20613 0.29410 0.29363 1.00000
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