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SmSc3Ge2

Alexandria ALEX

Alex-ID: agm003424809 · Space group: C2/m (#12)

Basic Information

Formula
SmSc3Ge2
Alex-ID
agm003424809
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.41
ų
Cell a
4.2261
Å
Cell b
9.5128
Å
Cell c
8.5400
Å
α angle
123.95
°
β angle
90.00
°
γ angle
102.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc3Ge2
Sm
2.00 · 16.7%
Sc
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.6039
eV/atom
Corrected total energy
-73.1529
eV
Raw total energy
-73.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.2619
Total magnetisation
1.9578
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

SmScGe Sc5Ge3 Sm

Computed at

2022-02-14 08:40:45.160385

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: agm003424809).

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 agm003424809
data_agm003424809
_cell_length_a     4.22608
_cell_length_b     9.51280
_cell_length_c     8.53997
_cell_angle_alpha  123.94677
_cell_angle_beta   90.00000
_cell_angle_gamma  102.83394
_cell_volume       274.40586
_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
  Sm1 Sm 0.88372 0.76743 0.91135 1.00000
  Sm2 Sm 0.11628 0.23257 0.08865 1.00000
  Sc1 Sc 0.30913 0.61827 0.50812 1.00000
  Sc2 Sc 0.94339 0.88679 0.58079 1.00000
  Sc3 Sc 0.64753 0.29505 0.80811 1.00000
  Sc4 Sc 0.35247 0.70495 0.19189 1.00000
  Sc5 Sc 0.05661 0.11321 0.41921 1.00000
  Sc6 Sc 0.69087 0.38173 0.49188 1.00000
  Ge1 Ge 0.48670 0.97341 0.82651 1.00000
  Ge2 Ge 0.51330 0.02659 0.17349 1.00000
  Ge3 Ge 0.76421 0.52843 0.24011 1.00000
  Ge4 Ge 0.23579 0.47157 0.75989 1.00000
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