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La2Mn(GePt4)3

Alexandria ALEX

Alex-ID: agm004492001 · Space group: R-3m (#166)

Basic Information

Formula
La2Mn(GePt4)3
Alex-ID
agm004492001
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
372.05
ų
Cell a
7.8750
Å
Cell b
7.8750
Å
Cell c
7.8750
Å
α angle
63.50
°
β angle
63.50
°
γ angle
63.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mn(GePt4)3
La
2.00 · 11.1%
Mn
1.00 · 5.6%
Ge
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3469
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-111.6909
eV
Raw total energy
-111.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.4791
Total magnetisation
4.1644
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

LaGePt3 MnPt3 LaPt5 GePt

Computed at

2022-06-20 12:00:01.929144

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: agm004492001).

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 agm004492001
data_agm004492001
_cell_length_a     7.87504
_cell_length_b     7.87504
_cell_length_c     7.87504
_cell_angle_alpha  63.49738
_cell_angle_beta   63.49738
_cell_angle_gamma  63.49738
_cell_volume       372.04511
_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
  La1 La 0.61828 0.61828 0.61828 1.00000
  La2 La 0.38172 0.38172 0.38172 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.36412 0.36412 0.88874 1.00000
  Pt2 Pt 0.87065 0.87065 0.37220 1.00000
  Pt3 Pt 0.37220 0.87065 0.87065 1.00000
  Pt4 Pt 0.88874 0.36412 0.36412 1.00000
  Pt5 Pt 0.87065 0.37220 0.87065 1.00000
  Pt6 Pt 0.36412 0.88874 0.36412 1.00000
  Pt7 Pt 0.63588 0.63588 0.11126 1.00000
  Pt8 Pt 0.12935 0.12935 0.62780 1.00000
  Pt9 Pt 0.62780 0.12935 0.12935 1.00000
  Pt10 Pt 0.11126 0.63588 0.63588 1.00000
  Pt11 Pt 0.12935 0.62780 0.12935 1.00000
  Pt12 Pt 0.63588 0.11126 0.63588 1.00000
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