Sc3(Mn2Ge3)2

Alexandria ALEX

Alex-ID: agm008308656 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula

Sc3(Mn2Ge3)2

Alex-ID

agm008308656

Elements

Sites

104

Space group

P4_2/mbc (#135)

Crystal system

tetragonal

Volume

1,613.71

Å³

Cell a

17.5527

Cell b

17.5527

Cell c

5.2377

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc3(Mn2Ge3)2

24.00 · 23.1%

32.00 · 30.8%

48.00 · 46.2%

Energy & Stability

Energy above hull

0.0132

eV/atom

Formation energy

-0.4892

eV/atom

Corrected total energy

-717.8972

Raw total energy

-717.8972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0075

DOS at Fermi level

64.8966

Total magnetisation

58.4276

μB

Additional Information

Prototype ID

A3B4C6_8_spg135

Decomposition

Sc4Mn4Ge7 Sc(MnGe)6 Mn

Computed at

2025-02-22 09:06:54

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: agm008308656).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008308656
data_agm008308656
_cell_length_a     17.55270
_cell_length_b     17.55270
_cell_length_c     5.23765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1613.70665
_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 0.47487 0.21168 0.00000 1.00000
  Sc2 Sc 0.52513 0.78832 0.00000 1.00000
  Sc3 Sc 0.78832 0.47487 0.50000 1.00000
  Sc4 Sc 0.02513 0.71168 0.00000 1.00000
  Sc5 Sc 0.21168 0.52513 0.50000 1.00000
  Sc6 Sc 0.97487 0.28832 0.00000 1.00000
  Sc7 Sc 0.71168 0.97487 0.50000 1.00000
  Sc8 Sc 0.28832 0.02513 0.50000 1.00000
  Sc9 Sc 0.28110 0.30117 0.00000 1.00000
  Sc10 Sc 0.71890 0.69883 0.00000 1.00000
  Sc11 Sc 0.69883 0.28110 0.50000 1.00000
  Sc12 Sc 0.21890 0.80117 0.00000 1.00000
  Sc13 Sc 0.30117 0.71890 0.50000 1.00000
  Sc14 Sc 0.78110 0.19883 0.00000 1.00000
  Sc15 Sc 0.80117 0.78110 0.50000 1.00000
  Sc16 Sc 0.19883 0.21890 0.50000 1.00000
  Sc17 Sc 0.20484 0.10135 0.00000 1.00000
  Sc18 Sc 0.79516 0.89865 0.00000 1.00000
  Sc19 Sc 0.89865 0.20484 0.50000 1.00000
  Sc20 Sc 0.29516 0.60135 0.00000 1.00000
  Sc21 Sc 0.10135 0.79516 0.50000 1.00000
  Sc22 Sc 0.70484 0.39865 0.00000 1.00000
  Sc23 Sc 0.60135 0.70484 0.50000 1.00000
  Sc24 Sc 0.39865 0.29516 0.50000 1.00000
  Mn1 Mn 0.62843 0.12843 0.25000 1.00000
  Mn2 Mn 0.37157 0.87157 0.75000 1.00000
  Mn3 Mn 0.37157 0.87157 0.25000 1.00000
  Mn4 Mn 0.87157 0.62843 0.75000 1.00000
  Mn5 Mn 0.62843 0.12843 0.75000 1.00000
  Mn6 Mn 0.12843 0.37157 0.25000 1.00000
  Mn7 Mn 0.12843 0.37157 0.75000 1.00000
  Mn8 Mn 0.87157 0.62843 0.25000 1.00000
  Mn9 Mn 0.05206 0.15428 0.24947 1.00000
  Mn10 Mn 0.94794 0.84572 0.75053 1.00000
  Mn11 Mn 0.94794 0.84572 0.24947 1.00000
  Mn12 Mn 0.84572 0.05206 0.74947 1.00000
  Mn13 Mn 0.44794 0.65428 0.75053 1.00000
  Mn14 Mn 0.05206 0.15428 0.75053 1.00000
  Mn15 Mn 0.15428 0.94794 0.25053 1.00000
  Mn16 Mn 0.55206 0.34572 0.24947 1.00000
  Mn17 Mn 0.15428 0.94794 0.74947 1.00000
  Mn18 Mn 0.55206 0.34572 0.75053 1.00000
  Mn19 Mn 0.84572 0.05206 0.25053 1.00000
  Mn20 Mn 0.44794 0.65428 0.24947 1.00000
  Mn21 Mn 0.65428 0.55206 0.25053 1.00000
  Mn22 Mn 0.34572 0.44794 0.74947 1.00000
  Mn23 Mn 0.34572 0.44794 0.25053 1.00000
  Mn24 Mn 0.65428 0.55206 0.74947 1.00000
  Mn25 Mn 0.38389 0.04435 0.00000 1.00000
  Mn26 Mn 0.61611 0.95565 0.00000 1.00000
  Mn27 Mn 0.95565 0.38389 0.50000 1.00000
  Mn28 Mn 0.11611 0.54435 0.00000 1.00000
  Mn29 Mn 0.04435 0.61611 0.50000 1.00000
  Mn30 Mn 0.88389 0.45565 0.00000 1.00000
  Mn31 Mn 0.54435 0.88389 0.50000 1.00000
  Mn32 Mn 0.45565 0.11611 0.50000 1.00000
  Ge1 Ge 0.02194 0.43018 0.00000 1.00000
  Ge2 Ge 0.97806 0.56982 0.00000 1.00000
  Ge3 Ge 0.56982 0.02194 0.50000 1.00000
  Ge4 Ge 0.47806 0.93018 0.00000 1.00000
  Ge5 Ge 0.43018 0.97806 0.50000 1.00000
  Ge6 Ge 0.52194 0.06982 0.00000 1.00000
  Ge7 Ge 0.93018 0.52194 0.50000 1.00000
  Ge8 Ge 0.06982 0.47806 0.50000 1.00000
  Ge9 Ge 0.06369 0.03179 0.00000 1.00000
  Ge10 Ge 0.93631 0.96821 0.00000 1.00000
  Ge11 Ge 0.96821 0.06369 0.50000 1.00000
  Ge12 Ge 0.43631 0.53179 0.00000 1.00000
  Ge13 Ge 0.03179 0.93631 0.50000 1.00000
  Ge14 Ge 0.56369 0.46821 0.00000 1.00000
  Ge15 Ge 0.53179 0.56369 0.50000 1.00000
  Ge16 Ge 0.46821 0.43631 0.50000 1.00000
  Ge17 Ge 0.42748 0.35685 0.00000 1.00000
  Ge18 Ge 0.57252 0.64315 0.00000 1.00000
  Ge19 Ge 0.64315 0.42748 0.50000 1.00000
  Ge20 Ge 0.07252 0.85685 0.00000 1.00000
  Ge21 Ge 0.35685 0.57252 0.50000 1.00000
  Ge22 Ge 0.92748 0.14315 0.00000 1.00000
  Ge23 Ge 0.85685 0.92748 0.50000 1.00000
  Ge24 Ge 0.14315 0.07252 0.50000 1.00000
  Ge25 Ge 0.22579 0.45526 0.00000 1.00000
  Ge26 Ge 0.77421 0.54474 0.00000 1.00000
  Ge27 Ge 0.54474 0.22579 0.50000 1.00000
  Ge28 Ge 0.27421 0.95526 0.00000 1.00000
  Ge29 Ge 0.45526 0.77421 0.50000 1.00000
  Ge30 Ge 0.72579 0.04474 0.00000 1.00000
  Ge31 Ge 0.95526 0.72579 0.50000 1.00000
  Ge32 Ge 0.04474 0.27421 0.50000 1.00000
  Ge33 Ge 0.16315 0.66315 0.25000 1.00000
  Ge34 Ge 0.83685 0.33685 0.75000 1.00000
  Ge35 Ge 0.83685 0.33685 0.25000 1.00000
  Ge36 Ge 0.33685 0.16315 0.75000 1.00000
  Ge37 Ge 0.16315 0.66315 0.75000 1.00000
  Ge38 Ge 0.66315 0.83685 0.25000 1.00000
  Ge39 Ge 0.66315 0.83685 0.75000 1.00000
  Ge40 Ge 0.33685 0.16315 0.25000 1.00000
  Ge41 Ge 0.13392 0.24556 0.00000 1.00000
  Ge42 Ge 0.86608 0.75444 0.00000 1.00000
  Ge43 Ge 0.75444 0.13392 0.50000 1.00000
  Ge44 Ge 0.36608 0.74556 0.00000 1.00000
  Ge45 Ge 0.24556 0.86608 0.50000 1.00000
  Ge46 Ge 0.63392 0.25444 0.00000 1.00000
  Ge47 Ge 0.74556 0.63392 0.50000 1.00000
  Ge48 Ge 0.25444 0.36608 0.50000 1.00000

Get direct link