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ScMn3(FeGe2)3

Alexandria ALEX

Alex-ID: agm020658014 · Space group: P6mm (#183)

Basic Information

Formula
ScMn3(FeGe2)3
Alex-ID
agm020658014
Elements
4
Sites
13
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
180.35
ų
Cell a
5.0795
Å
Cell b
5.0795
Å
Cell c
8.0712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn3(FeGe2)3
Sc
1.00 · 7.7%
Mn
3.00 · 23.1%
Fe
3.00 · 23.1%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-90.7291
eV
Raw total energy
-90.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.7539
Total magnetisation
10.4018
μB

Additional Information

Prototype ID

AB3C3D6_19_spg183

Decomposition

ScMn2(Fe2Ge3)2 ScMn4(FeGe3)2

Computed at

2024-09-13 12:37:35.837462

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: agm020658014).

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 agm020658014
data_agm020658014
_cell_length_a     5.07945
_cell_length_b     5.07945
_cell_length_c     8.07123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.34509
_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 0.00000 0.00000 0.00266 1.00000
  Mn1 Mn 0.50000 0.00000 0.24871 1.00000
  Mn2 Mn 0.50000 0.50000 0.24871 1.00000
  Mn3 Mn 0.00000 0.50000 0.24871 1.00000
  Fe1 Fe 0.50000 0.00000 0.75061 1.00000
  Fe2 Fe 0.50000 0.50000 0.75061 1.00000
  Fe3 Fe 0.00000 0.50000 0.75061 1.00000
  Ge1 Ge 0.00000 0.00000 0.34082 1.00000
  Ge2 Ge 0.00000 0.00000 0.65876 1.00000
  Ge3 Ge 0.33333 0.66667 0.00097 1.00000
  Ge4 Ge 0.66667 0.33333 0.00097 1.00000
  Ge5 Ge 0.33333 0.66667 0.49890 1.00000
  Ge6 Ge 0.66667 0.33333 0.49890 1.00000
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