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Sc5(GeAs)2

Alexandria ALEX

Alex-ID: agm009048645 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Sc5(GeAs)2
Alex-ID
agm009048645
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
358.57
ų
Cell a
7.7436
Å
Cell b
7.7436
Å
Cell c
7.2492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(GeAs)2
Sc
10.00 · 55.6%
Ge
4.00 · 22.2%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.0787
eV/atom
Corrected total energy
-119.7987
eV
Raw total energy
-119.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.6329
Total magnetisation
0.0149
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Sc5Ge3 Sc5Ge4 ScAs

Computed at

2024-04-23 21:53:05.277848

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: agm009048645).

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 agm009048645
data_agm009048645
_cell_length_a     7.74356
_cell_length_b     7.74356
_cell_length_c     7.24915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.41980
_cell_volume       358.57472
_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 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.80277 0.53116 0.66334 1.00000
  Sc4 Sc 0.46884 0.19723 0.33666 1.00000
  Sc5 Sc 0.96884 0.69723 0.16334 1.00000
  Sc6 Sc 0.30277 0.03116 0.83666 1.00000
  Sc7 Sc 0.19723 0.46884 0.33666 1.00000
  Sc8 Sc 0.53116 0.80277 0.66334 1.00000
  Sc9 Sc 0.03116 0.30277 0.83666 1.00000
  Sc10 Sc 0.69723 0.96884 0.16334 1.00000
  Ge1 Ge 0.86530 0.86530 0.86576 1.00000
  Ge2 Ge 0.13470 0.13470 0.13424 1.00000
  Ge3 Ge 0.63470 0.63470 0.36576 1.00000
  Ge4 Ge 0.36530 0.36530 0.63424 1.00000
  As1 As 0.20210 0.79790 0.50000 1.00000
  As2 As 0.70210 0.29790 0.00000 1.00000
  As3 As 0.79790 0.20210 0.50000 1.00000
  As4 As 0.29790 0.70210 0.00000 1.00000
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