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MgZr2Pt3

Alexandria ALEX

Alex-ID: agm032244521 · Space group: P-3m1 (#164)

Basic Information

Formula
MgZr2Pt3
Alex-ID
agm032244521
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
110.22
ų
Cell a
4.7117
Å
Cell b
4.7117
Å
Cell c
5.7328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr2Pt3
Mg
1.00 · 16.7%
Zr
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.9591
eV/atom
Corrected total energy
-42.7098
eV
Raw total energy
-42.7098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

ZrPt MgPt

Computed at

2025-04-13 16:42:06

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: agm032244521).

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 agm032244521
data_agm032244521
_cell_length_a     4.71171
_cell_length_b     4.71171
_cell_length_c     5.73277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.21823
_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 0.00000 0.50000 1.00000
  Zr1 Zr 0.66667 0.33333 0.80277 1.00000
  Zr2 Zr 0.33333 0.66667 0.19723 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.28300 1.00000
  Pt3 Pt 0.33333 0.66667 0.71700 1.00000
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