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MnGePt2

Alexandria ALEX

Alex-ID: agm002222909 · Space group: Cmcm (#63)

Basic Information

Formula
MnGePt2
Alex-ID
agm002222909
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.05
ų
Cell a
3.3690
Å
Cell b
5.5603
Å
Cell c
7.1207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGePt2
Ge
2.00 · 25.0%
Mn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-54.8632
eV
Raw total energy
-54.8632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
2.3057
Total magnetisation
8.4544
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

GePt MnPt

Computed at

2018-12-01 00:09:13

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: agm002222909).

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 agm002222909
data_agm002222909
_cell_length_a     3.36904
_cell_length_b     5.56027
_cell_length_c     7.12074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.73269
_cell_volume       127.05352
_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
  Ge1 Ge 0.24610 0.48981 0.25000 1.00000
  Ge2 Ge 0.75390 0.51019 0.75000 1.00000
  Mn1 Mn 0.97068 0.94019 0.25000 1.00000
  Mn2 Mn 0.02932 0.05981 0.75000 1.00000
  Pt1 Pt 0.37268 0.74675 0.54233 1.00000
  Pt2 Pt 0.62732 0.25325 0.45767 1.00000
  Pt3 Pt 0.62732 0.25325 0.04233 1.00000
  Pt4 Pt 0.37268 0.74675 0.95767 1.00000
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