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Hf2Mo2Pt

Alexandria ALEX

Alex-ID: agm014989179 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2Mo2Pt
Alex-ID
agm014989179
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.55
ų
Cell a
8.4771
Å
Cell b
8.4771
Å
Cell c
8.4771
Å
α angle
157.58
°
β angle
157.58
°
γ angle
31.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Mo2Pt
Hf
2.00 · 40.0%
Mo
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.5394
eV/atom
Corrected total energy
-50.3544
eV
Raw total energy
-50.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
1.6249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

HfMo2 HfPt

Computed at

2025-04-14 11:54:12

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: agm014989179).

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 agm014989179
data_agm014989179
_cell_length_a     8.47707
_cell_length_b     8.47707
_cell_length_c     8.47707
_cell_angle_alpha  157.57956
_cell_angle_beta   157.57956
_cell_angle_gamma  31.91643
_cell_volume       88.54503
_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 0.60113 0.60113 0.00000 1.00000
  Hf2 Hf 0.39887 0.39887 0.00000 1.00000
  Mo1 Mo 0.79519 0.79519 0.00000 1.00000
  Mo2 Mo 0.20481 0.20481 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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