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Mn(CuGe2)2

Alexandria ALEX

Alex-ID: agm095964738 · Space group: P2/m (#10)

Basic Information

Formula
Mn(CuGe2)2
Alex-ID
agm095964738
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
113.89
ų
Cell a
5.0919
Å
Cell b
3.4401
Å
Cell c
6.5031
Å
α angle
90.00
°
β angle
91.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuGe2)2
Mn
1.00 · 14.3%
Cu
2.00 · 28.6%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.1373
eV/atom
Corrected total energy
-34.9975
eV
Raw total energy
-34.9975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
3.5036
Total magnetisation
1.5037
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Ge Cu MnGe

Computed at

2025-04-10 22:05:48

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: agm095964738).

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 agm095964738
data_agm095964738
_cell_length_a     5.09190
_cell_length_b     3.44007
_cell_length_c     6.50313
_cell_angle_alpha  90.00000
_cell_angle_beta   91.21154
_cell_angle_gamma  90.00000
_cell_volume       113.88670
_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
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.73780 0.50000 0.19172 1.00000
  Ge2 Ge 0.69609 0.00000 0.65518 1.00000
  Ge3 Ge 0.30391 0.00000 0.34482 1.00000
  Ge4 Ge 0.26220 0.50000 0.80828 1.00000
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