Navigation

HEAS Data Platform · Materials Science Database

Mg3ZrPt2

Alexandria ALEX

Alex-ID: agm005604259 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Mg3ZrPt2
Alex-ID
agm005604259
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
227.79
ų
Cell a
4.2587
Å
Cell b
6.5346
Å
Cell c
8.1856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ZrPt2
Mg
6.00 · 50.0%
Zr
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.7226
eV/atom
Corrected total energy
-59.6869
eV
Raw total energy
-59.6869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.1111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Mg3Pt ZrPt

Computed at

2023-08-22 15:30:08.193074

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: agm005604259).

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 agm005604259
data_agm005604259
_cell_length_a     4.25870
_cell_length_b     6.53456
_cell_length_c     8.18557
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.79396
_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
  Mg1 Mg 0.00000 0.46219 0.91587 1.00000
  Mg2 Mg 0.00000 0.96219 0.08413 1.00000
  Mg3 Mg 0.50000 0.64651 0.18923 1.00000
  Mg4 Mg 0.50000 0.14651 0.81077 1.00000
  Mg5 Mg 0.00000 0.36158 0.29471 1.00000
  Mg6 Mg 0.00000 0.86158 0.70529 1.00000
  Zr1 Zr 0.50000 0.53435 0.57954 1.00000
  Zr2 Zr 0.50000 0.03435 0.42046 1.00000
  Pt1 Pt 0.50000 0.73919 0.87123 1.00000
  Pt2 Pt 0.50000 0.23919 0.12877 1.00000
  Pt3 Pt 0.00000 0.25619 0.60645 1.00000
  Pt4 Pt 0.00000 0.75619 0.39355 1.00000
Get direct link