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Sc2GeB

Alexandria ALEX

Alex-ID: agm002016759 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sc2GeB
Alex-ID
agm002016759
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
129.69
ų
Cell a
3.4827
Å
Cell b
3.8968
Å
Cell c
9.5560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2GeB
Sc
4.00 · 50.0%
Ge
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
-0.5603
eV/atom
Corrected total energy
-52.3980
eV
Raw total energy
-52.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.5809
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

ABC2_292_spg38

Decomposition

Sc5Ge3 Sc5Ge4 ScB2

Computed at

2021-09-28 09:43:15

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: agm002016759).

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 agm002016759
data_agm002016759
_cell_length_a     3.48265
_cell_length_b     3.89680
_cell_length_c     9.55597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.68610
_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 0.07368 1.00000
  Sc2 Sc 0.00000 0.50000 0.57368 1.00000
  Sc3 Sc 0.50000 0.00000 0.78482 1.00000
  Sc4 Sc 0.50000 0.50000 0.28482 1.00000
  Ge1 Ge 0.00000 0.00000 0.36968 1.00000
  Ge2 Ge 0.00000 0.50000 0.86968 1.00000
  B1 B 0.50000 0.00000 0.51066 1.00000
  B2 B 0.50000 0.50000 0.01066 1.00000
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