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MgZr2Pt3

Alexandria ALEX

Alex-ID: agm005707494 · Space group: Cmmm (#65)

Basic Information

Formula
MgZr2Pt3
Alex-ID
agm005707494
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.57
ų
Cell a
4.7775
Å
Cell b
7.5727
Å
Cell c
6.3666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr2Pt3
Mg
2.00 · 16.7%
Zr
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.9040
eV/atom
Corrected total energy
-84.7575
eV
Raw total energy
-84.7575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
8.4114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

ZrPt MgPt

Computed at

2023-08-22 18:18:05.139974

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: agm005707494).

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 agm005707494
data_agm005707494
_cell_length_a     4.77750
_cell_length_b     7.57270
_cell_length_c     6.36658
_cell_angle_alpha  89.99994
_cell_angle_beta   89.99985
_cell_angle_gamma  71.61021
_cell_volume       218.57109
_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 0.33069 0.33860 0.00000 1.00000
  Mg2 Mg 0.66931 0.66140 1.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.33477 0.33046 0.50000 1.00000
  Zr4 Zr 0.66523 0.66954 0.50000 1.00000
  Pt1 Pt 0.83161 0.33672 0.74639 1.00000
  Pt2 Pt 0.49998 1.00000 0.24816 1.00000
  Pt3 Pt 0.16839 0.66328 0.25361 1.00000
  Pt4 Pt 0.83164 0.33672 0.25361 1.00000
  Pt5 Pt 0.16836 0.66328 0.74639 1.00000
  Pt6 Pt 0.50002 0.00000 0.75184 1.00000
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