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Hf2MgZr2Pt5

Alexandria ALEX

Alex-ID: agm005132487 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2MgZr2Pt5
Alex-ID
agm005132487
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
390.22
ų
Cell a
3.2832
Å
Cell b
10.9020
Å
Cell c
10.9020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MgZr2Pt5
Hf
4.00 · 20.0%
Mg
2.00 · 10.0%
Zr
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3638
eV/atom
Formation energy
-0.6932
eV/atom
Corrected total energy
-151.9395
eV
Raw total energy
-151.9395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

HfZrPt2 HfMg2Pt3 ZrPt

Computed at

2022-07-15 00:32:54.223318

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: agm005132487).

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 agm005132487
data_agm005132487
_cell_length_a     3.28322
_cell_length_b     10.90200
_cell_length_c     10.90200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.22239
_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 0.00000 0.14679 0.64679 1.00000
  Hf2 Hf 0.00000 0.85321 0.35321 1.00000
  Hf3 Hf 0.00000 0.64679 0.85321 1.00000
  Hf4 Hf 0.00000 0.35321 0.14679 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.65901 0.15901 1.00000
  Zr2 Zr 0.00000 0.34099 0.84099 1.00000
  Zr3 Zr 0.00000 0.15901 0.34099 1.00000
  Zr4 Zr 0.00000 0.84099 0.65901 1.00000
  Pt1 Pt 0.50000 0.21181 0.00594 1.00000
  Pt2 Pt 0.50000 0.78819 0.99406 1.00000
  Pt3 Pt 0.50000 0.00594 0.78819 1.00000
  Pt4 Pt 0.50000 0.71181 0.49406 1.00000
  Pt5 Pt 0.50000 0.99406 0.21181 1.00000
  Pt6 Pt 0.50000 0.28819 0.50594 1.00000
  Pt7 Pt 0.50000 0.50594 0.71181 1.00000
  Pt8 Pt 0.50000 0.49406 0.28819 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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