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Sc2Mn3Ge4

Alexandria ALEX

Alex-ID: agm005676239 · Space group: P2_1/c (#14)

Basic Information

Formula
Sc2Mn3Ge4
Alex-ID
agm005676239
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
275.55
ų
Cell a
6.6423
Å
Cell b
6.6183
Å
Cell c
6.6671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn3Ge4
Sc
4.00 · 22.2%
Mn
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-125.2152
eV
Raw total energy
-125.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
14.3004
Total magnetisation
10.4053
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Sc4Mn4Ge7 Sc(MnGe)6 Mn

Computed at

2023-06-28 04:28:24.367335

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: agm005676239).

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 agm005676239
data_agm005676239
_cell_length_a     6.64226
_cell_length_b     6.61825
_cell_length_c     6.66714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.92274
_cell_volume       275.54799
_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
  Sc1 Sc 0.55337 0.18711 0.32521 1.00000
  Sc2 Sc 0.94663 0.81289 0.82521 1.00000
  Sc3 Sc 0.44663 0.81289 0.67479 1.00000
  Sc4 Sc 0.05337 0.18711 0.17479 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.74682 0.24609 0.85310 1.00000
  Mn4 Mn 0.75318 0.75391 0.35310 1.00000
  Mn5 Mn 0.25318 0.75391 0.14690 1.00000
  Mn6 Mn 0.24682 0.24609 0.64690 1.00000
  Ge1 Ge 0.85531 0.09609 0.55253 1.00000
  Ge2 Ge 0.64469 0.90391 0.05253 1.00000
  Ge3 Ge 0.14469 0.90391 0.44747 1.00000
  Ge4 Ge 0.35531 0.09609 0.94747 1.00000
  Ge5 Ge 0.86548 0.50923 0.14191 1.00000
  Ge6 Ge 0.63452 0.49077 0.64191 1.00000
  Ge7 Ge 0.13452 0.49077 0.85809 1.00000
  Ge8 Ge 0.36548 0.50923 0.35809 1.00000
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