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Sc2V3Ge4

Alexandria ALEX

Alex-ID: agm005676255 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sc2V3Ge4
Alex-ID
agm005676255
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
287.22
ų
Cell a
6.6602
Å
Cell b
6.7731
Å
Cell c
6.7681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2V3Ge4
Sc
4.00 · 22.2%
V
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.6206
eV/atom
Corrected total energy
-128.1477
eV
Raw total energy
-128.1477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7706
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Sc2V3Ge4

Computed at

2023-06-28 04:39:05.844645

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: agm005676255).

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 agm005676255
data_agm005676255
_cell_length_a     6.66021
_cell_length_b     6.77308
_cell_length_c     6.76813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.82045
_cell_volume       287.22484
_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 0.55449 0.18631 0.32938 1.00000
  Sc2 Sc 0.94551 0.81369 0.82938 1.00000
  Sc3 Sc 0.44551 0.81369 0.67062 1.00000
  Sc4 Sc 0.05449 0.18631 0.17062 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.74599 0.25443 0.82771 1.00000
  V4 V 0.75401 0.74557 0.32771 1.00000
  V5 V 0.25401 0.74557 0.17229 1.00000
  V6 V 0.24599 0.25443 0.67229 1.00000
  Ge1 Ge 0.85383 0.08551 0.53889 1.00000
  Ge2 Ge 0.64617 0.91449 0.03889 1.00000
  Ge3 Ge 0.14617 0.91449 0.46111 1.00000
  Ge4 Ge 0.35383 0.08551 0.96111 1.00000
  Ge5 Ge 0.86231 0.49164 0.13438 1.00000
  Ge6 Ge 0.63769 0.50836 0.63438 1.00000
  Ge7 Ge 0.13769 0.50836 0.86562 1.00000
  Ge8 Ge 0.36231 0.49164 0.36562 1.00000
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