Navigation

HEAS Data Platform · Materials Science Database

Mn10(SiGe)3

Alexandria ALEX

Alex-ID: agm005229416 · Space group: P-62m (#189)

Basic Information

Formula
Mn10(SiGe)3
Alex-ID
agm005229416
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
207.85
ų
Cell a
7.0117
Å
Cell b
7.0117
Å
Cell c
4.8816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn10(SiGe)3
Mn
10.00 · 62.5%
Si
3.00 · 18.8%
Ge
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-125.1638
eV
Raw total energy
-125.1638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2146
Total magnetisation
24.9627
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

MnSi Mn3Si MnGe

Computed at

2023-05-07 10:34:54.524507

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: agm005229416).

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 agm005229416
data_agm005229416
_cell_length_a     7.01174
_cell_length_b     7.01174
_cell_length_c     4.88161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.84763
_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 0.00000 0.75681 0.00000 1.00000
  Mn2 Mn 0.24319 0.24319 0.00000 1.00000
  Mn3 Mn 0.75681 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.24452 0.50000 1.00000
  Mn5 Mn 0.75548 0.75548 0.50000 1.00000
  Mn6 Mn 0.24452 0.00000 0.50000 1.00000
  Mn7 Mn 0.33333 0.66667 0.25578 1.00000
  Mn8 Mn 0.66667 0.33333 0.25578 1.00000
  Mn9 Mn 0.66667 0.33333 0.74422 1.00000
  Mn10 Mn 0.33333 0.66667 0.74422 1.00000
  Si1 Si 0.00000 0.60570 0.50000 1.00000
  Si2 Si 0.39430 0.39430 0.50000 1.00000
  Si3 Si 0.60570 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.39781 0.00000 1.00000
  Ge2 Ge 0.60219 0.60219 0.00000 1.00000
  Ge3 Ge 0.39781 0.00000 0.00000 1.00000
Get direct link