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La2Mn9(CrGe4)3

Alexandria ALEX

Alex-ID: agm009573161 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
La2Mn9(CrGe4)3
Alex-ID
agm009573161
Elements
4
Sites
26
Space group
P2 (#3)
Crystal system
monoclinic
Volume
391.91
ų
Cell a
16.4889
Å
Cell b
5.2594
Å
Cell c
5.2174
Å
α angle
60.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mn9(CrGe4)3
La
2.00 · 7.7%
Mn
9.00 · 34.6%
Cr
3.00 · 11.5%
Ge
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.2143
eV/atom
Corrected total energy
-182.2304
eV
Raw total energy
-182.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
12.0659
Total magnetisation
18.9897
μB

Additional Information

Prototype ID

A2B3C9D12_1_spg3

Decomposition

Mn3Ge MnGe La4Ge7 Cr3Ge

Computed at

2024-11-24 07:34:28.600323

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: agm009573161).

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 agm009573161
data_agm009573161
_cell_length_a     16.48885
_cell_length_b     5.25944
_cell_length_c     5.21741
_cell_angle_alpha  60.01708
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.91317
_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 0.00018 0.50000 0.50000 1.00000
  La2 La 0.49995 0.50000 0.50000 1.00000
  Mn1 Mn 0.37341 0.00000 0.50000 1.00000
  Mn2 Mn 0.87349 0.50000 0.00000 1.00000
  Mn3 Mn 0.37347 0.50000 0.00000 1.00000
  Mn4 Mn 0.62656 0.00000 0.00000 1.00000
  Mn5 Mn 0.12591 0.00000 0.00000 1.00000
  Mn6 Mn 0.62506 0.00000 0.50000 1.00000
  Mn7 Mn 0.12781 0.00000 0.50000 1.00000
  Mn8 Mn 0.62662 0.50000 0.00000 1.00000
  Mn9 Mn 0.12647 0.50000 0.00000 1.00000
  Cr1 Cr 0.87375 0.00000 0.00000 1.00000
  Cr2 Cr 0.37407 0.00000 0.00000 1.00000
  Cr3 Cr 0.87362 0.00000 0.50000 1.00000
  Ge1 Ge 0.82497 0.50000 0.50000 1.00000
  Ge2 Ge 0.32510 0.50000 0.50000 1.00000
  Ge3 Ge 0.67468 0.50000 0.50000 1.00000
  Ge4 Ge 0.17483 0.50000 0.50000 1.00000
  Ge5 Ge 0.74888 0.16390 0.17059 1.00000
  Ge6 Ge 0.24982 0.16648 0.16283 1.00000
  Ge7 Ge 0.74888 0.83610 0.82941 1.00000
  Ge8 Ge 0.24982 0.83352 0.83717 1.00000
  Ge9 Ge 0.50025 0.16560 0.16550 1.00000
  Ge10 Ge 0.00108 0.16371 0.17192 1.00000
  Ge11 Ge 0.00108 0.83629 0.82808 1.00000
  Ge12 Ge 0.50025 0.83440 0.83450 1.00000
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