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Sc2Mn2Si2Ge

Alexandria ALEX

Alex-ID: agm004539737 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sc2Mn2Si2Ge
Alex-ID
agm004539737
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.77
ų
Cell a
4.2334
Å
Cell b
4.2334
Å
Cell c
7.4757
Å
α angle
106.45
°
β angle
106.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn2Si2Ge
Sc
2.00 · 28.6%
Mn
2.00 · 28.6%
Si
2.00 · 28.6%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.6954
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-46.1521
eV
Raw total energy
-46.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
6.1190
Total magnetisation
1.6456
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sc2Mn3Si4 Sc5Ge4 Mn3Si ScGe

Computed at

2022-06-23 01:44:00.199776

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: agm004539737).

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 agm004539737
data_agm004539737
_cell_length_a     4.23340
_cell_length_b     4.23340
_cell_length_c     7.47569
_cell_angle_alpha  106.44797
_cell_angle_beta   106.44797
_cell_angle_gamma  90.00000
_cell_volume       122.76715
_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 0.18604 0.18604 0.37209 1.00000
  Sc2 Sc 0.81396 0.81396 0.62791 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.39140 0.39140 0.78281 1.00000
  Si2 Si 0.60860 0.60860 0.21719 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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