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Hf2MgPt3

Alexandria ALEX

Alex-ID: agm005707484 · Space group: Imma (#74)

Basic Information

Formula
Hf2MgPt3
Alex-ID
agm005707484
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
218.04
ų
Cell a
4.6466
Å
Cell b
8.0629
Å
Cell c
8.0629
Å
α angle
118.92
°
β angle
106.71
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MgPt3
Hf
4.00 · 33.3%
Mg
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.9851
eV/atom
Corrected total energy
-91.3523
eV
Raw total energy
-91.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
7.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

HfMg2Pt3 HfPt

Computed at

2023-08-29 17:16:31.325116

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: agm005707484).

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 agm005707484
data_agm005707484
_cell_length_a     4.64655
_cell_length_b     8.06288
_cell_length_c     8.06288
_cell_angle_alpha  118.91509
_cell_angle_beta   106.70685
_cell_angle_gamma  106.70687
_cell_volume       218.03981
_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
  Hf1 Hf 0.25000 0.08464 0.91536 1.00000
  Hf2 Hf 0.25000 0.73976 0.26024 1.00000
  Hf3 Hf 0.75000 0.91536 0.08464 1.00000
  Hf4 Hf 0.75000 0.26024 0.73976 1.00000
  Mg1 Mg 0.25000 0.42517 0.57483 1.00000
  Mg2 Mg 0.75000 0.57483 0.42517 1.00000
  Pt1 Pt 0.52679 0.86846 0.68504 1.00000
  Pt2 Pt 0.02679 0.68504 0.86846 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.47321 0.13154 0.31496 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.97321 0.31496 0.13154 1.00000
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