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ScNbGe2

Alexandria ALEX

Alex-ID: agm005688461 · Space group: P2/c (#13)

Basic Information

Formula
ScNbGe2
Alex-ID
agm005688461
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
284.96
ų
Cell a
5.3496
Å
Cell b
5.3590
Å
Cell c
10.2943
Å
α angle
90.00
°
β angle
105.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbGe2
Sc
4.00 · 25.0%
Nb
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.5613
eV/atom
Corrected total energy
-111.5253
eV
Raw total energy
-111.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
7.2329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Sc2Nb3Ge4 ScGe2

Computed at

2023-07-13 11:09:02.263567

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: agm005688461).

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 agm005688461
data_agm005688461
_cell_length_a     5.34958
_cell_length_b     5.35901
_cell_length_c     10.29434
_cell_angle_alpha  90.00000
_cell_angle_beta   105.07672
_cell_angle_gamma  90.00000
_cell_volume       284.96392
_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 0.94160 0.62870 0.64065 1.00000
  Sc2 Sc 0.05840 0.37130 0.35935 1.00000
  Sc3 Sc 0.55840 0.62870 0.85935 1.00000
  Sc4 Sc 0.44160 0.37130 0.14065 1.00000
  Nb1 Nb 0.55972 0.87058 0.36305 1.00000
  Nb2 Nb 0.44028 0.12942 0.63695 1.00000
  Nb3 Nb 0.94028 0.87058 0.13695 1.00000
  Nb4 Nb 0.05972 0.12942 0.86305 1.00000
  Ge1 Ge 0.91653 0.36937 0.08789 1.00000
  Ge2 Ge 0.08347 0.63063 0.91211 1.00000
  Ge3 Ge 0.58347 0.36937 0.41211 1.00000
  Ge4 Ge 0.41653 0.63063 0.58789 1.00000
  Ge5 Ge 0.57932 0.12797 0.90583 1.00000
  Ge6 Ge 0.42068 0.87203 0.09417 1.00000
  Ge7 Ge 0.92068 0.12797 0.59417 1.00000
  Ge8 Ge 0.07932 0.87203 0.40583 1.00000
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