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LaMn5Ge7

Alexandria ALEX

Alex-ID: agm006064892 · Space group: Imm2 (#44)

Basic Information

Formula
LaMn5Ge7
Alex-ID
agm006064892
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
202.51
ų
Cell a
5.2666
Å
Cell b
6.7435
Å
Cell c
6.7435
Å
α angle
84.56
°
β angle
67.01
°
γ angle
67.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn5Ge7
La
1.00 · 7.7%
Mn
5.00 · 38.5%
Ge
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.1597
eV/atom
Corrected total energy
-85.1730
eV
Raw total energy
-85.1730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.3911
Total magnetisation
10.2085
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

MnGe La4Ge7 Ge

Computed at

2023-08-07 22:32:19.240109

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: agm006064892).

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 agm006064892
data_agm006064892
_cell_length_a     5.26660
_cell_length_b     6.74354
_cell_length_c     6.74354
_cell_angle_alpha  84.55644
_cell_angle_beta   67.01490
_cell_angle_gamma  67.01490
_cell_volume       202.51086
_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 0.99977 0.00023 0.00023 1.00000
  Mn1 Mn 0.49437 0.01048 0.49009 1.00000
  Mn2 Mn 0.00506 0.01048 0.49009 1.00000
  Mn3 Mn 0.49437 0.49009 0.01048 1.00000
  Mn4 Mn 0.00506 0.49009 0.01048 1.00000
  Mn5 Mn 0.75038 0.74962 0.74962 1.00000
  Ge1 Ge 0.64168 0.35832 0.35832 1.00000
  Ge2 Ge 0.34227 0.65773 0.65773 1.00000
  Ge3 Ge 0.98605 0.34858 0.67933 1.00000
  Ge4 Ge 0.98605 0.67933 0.34858 1.00000
  Ge5 Ge 0.26663 0.23337 0.23337 1.00000
  Ge6 Ge 0.51416 0.79835 0.17333 1.00000
  Ge7 Ge 0.51416 0.17333 0.79835 1.00000
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