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Mg3(GePt)4

Alexandria ALEX

Alex-ID: agm005698961 · Space group: Immm (#71)

Basic Information

Formula
Mg3(GePt)4
Alex-ID
agm005698961
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.58
ų
Cell a
3.5403
Å
Cell b
7.8366
Å
Cell c
8.2264
Å
α angle
118.44
°
β angle
102.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(GePt)4
Mg
3.00 · 27.3%
Ge
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.5590
eV/atom
Corrected total energy
-53.7538
eV
Raw total energy
-53.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
3.1514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

MgGe5Pt3 MgGePt Mg4Ge6Pt7

Computed at

2023-06-29 20:56:55.479621

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: agm005698961).

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 agm005698961
data_agm005698961
_cell_length_a     3.54032
_cell_length_b     7.83658
_cell_length_c     8.22644
_cell_angle_alpha  118.44433
_cell_angle_beta   102.42603
_cell_angle_gamma  90.00000
_cell_volume       194.58004
_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 0.10512 0.10512 0.21024 1.00000
  Mg2 Mg 0.89488 0.89488 0.78976 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.33071 0.12476 0.66142 1.00000
  Ge2 Ge 0.66929 0.46334 0.33858 1.00000
  Ge3 Ge 0.66929 0.87524 0.33858 1.00000
  Ge4 Ge 0.33071 0.53666 0.66142 1.00000
  Pt1 Pt 0.23222 0.73222 0.46444 1.00000
  Pt2 Pt 0.76778 0.26778 0.53556 1.00000
  Pt3 Pt 0.50000 0.79197 0.00000 1.00000
  Pt4 Pt 0.50000 0.20803 1.00000 1.00000
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