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Mg3CuPt3

Alexandria ALEX

Alex-ID: agm005990104 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3CuPt3
Alex-ID
agm005990104
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.11
ų
Cell a
6.3072
Å
Cell b
6.3071
Å
Cell c
5.9366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3CuPt3
Mg
6.00 · 42.9%
Cu
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-62.4077
eV
Raw total energy
-62.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
3.9436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cu MgPt

Computed at

2023-08-06 06:41:07.901853

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: agm005990104).

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 agm005990104
data_agm005990104
_cell_length_a     6.30717
_cell_length_b     6.30714
_cell_length_c     5.93658
_cell_angle_alpha  90.00005
_cell_angle_beta   90.00004
_cell_angle_gamma  88.81584
_cell_volume       236.10764
_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 0.24971 0.24971 0.50002 1.00000
  Mg2 Mg 0.24556 0.75444 0.50000 1.00000
  Mg3 Mg 0.75444 0.24556 0.50000 1.00000
  Mg4 Mg 0.28686 0.71314 1.00000 1.00000
  Mg5 Mg 0.71314 0.28686 0.00000 1.00000
  Mg6 Mg 0.75029 0.75029 0.49998 1.00000
  Cu1 Cu 0.25562 0.25562 0.99998 1.00000
  Cu2 Cu 0.74438 0.74438 0.00002 1.00000
  Pt1 Pt 0.99999 0.99999 0.76646 1.00000
  Pt2 Pt 0.49999 0.00001 0.24370 1.00000
  Pt3 Pt 0.00001 0.49999 0.24370 1.00000
  Pt4 Pt 0.50001 0.99999 0.75630 1.00000
  Pt5 Pt 0.99999 0.50001 0.75630 1.00000
  Pt6 Pt 0.00001 0.00001 0.23354 1.00000
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