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Sc3GeH3

Alexandria ALEX

Alex-ID: agm003547660 · Space group: R-3 (#148)

Basic Information

Formula
Sc3GeH3
Alex-ID
agm003547660
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
197.91
ų
Cell a
5.9639
Å
Cell b
5.9639
Å
Cell c
7.2896
Å
α angle
65.85
°
β angle
65.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3GeH3
Sc
6.00 · 42.9%
Ge
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.6294
eV/atom
Corrected total energy
-75.4737
eV
Raw total energy
-75.4737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
6.7071
Total magnetisation
-0.0167
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Sc5Ge3H ScH2

Computed at

2022-03-24 17:34:47.483399

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: agm003547660).

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 agm003547660
data_agm003547660
_cell_length_a     5.96389
_cell_length_b     5.96389
_cell_length_c     7.28959
_cell_angle_alpha  65.85362
_cell_angle_beta   65.85362
_cell_angle_gamma  60.00000
_cell_volume       197.91170
_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 0.24041 0.55897 0.29727 1.00000
  Sc2 Sc 0.90336 0.24041 0.29727 1.00000
  Sc3 Sc 0.55897 0.90336 0.29727 1.00000
  Sc4 Sc 0.44103 0.09664 0.70273 1.00000
  Sc5 Sc 0.09664 0.75959 0.70273 1.00000
  Sc6 Sc 0.75959 0.44103 0.70273 1.00000
  Ge1 Ge 0.33363 0.33363 0.99910 1.00000
  Ge2 Ge 0.66637 0.66637 0.00090 1.00000
  H1 H 0.45821 0.79598 0.61455 1.00000
  H2 H 0.79598 0.13126 0.61455 1.00000
  H3 H 0.13126 0.45821 0.61455 1.00000
  H4 H 0.86874 0.54179 0.38545 1.00000
  H5 H 0.20402 0.86874 0.38545 1.00000
  H6 H 0.54179 0.20402 0.38545 1.00000
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