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K(Sc2As)4

Alexandria ALEX

Alex-ID: agm097622145 · Space group: Pm (#6)

Basic Information

Formula
K(Sc2As)4
Alex-ID
agm097622145
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
303.13
ų
Cell a
3.7349
Å
Cell b
9.2336
Å
Cell c
9.5320
Å
α angle
67.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Sc2As)4
K
1.00 · 7.7%
Sc
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1909
eV/atom
Formation energy
-0.7251
eV/atom
Corrected total energy
-79.7788
eV
Raw total energy
-79.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.1558
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB4C8_1042_spg1

Decomposition

Sc5As3 K Sc

Computed at

2025-06-16 07:42:16

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: agm097622145).

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 agm097622145
data_agm097622145
_cell_length_a     3.73493
_cell_length_b     9.23362
_cell_length_c     9.53198
_cell_angle_alpha  67.24117
_cell_angle_beta   89.99927
_cell_angle_gamma  90.00065
_cell_volume       303.13419
_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
  K1 K 0.69231 0.19372 0.02198 1.00000
  Sc1 Sc 0.19232 0.11409 0.36164 1.00000
  Sc2 Sc 0.19231 0.52173 0.15880 1.00000
  Sc3 Sc 0.19232 0.77958 0.56776 1.00000
  Sc4 Sc 0.19229 0.09959 0.72841 1.00000
  Sc5 Sc 0.69233 0.76802 0.25664 1.00000
  Sc6 Sc 0.69232 0.33014 0.44436 1.00000
  Sc7 Sc 0.69229 0.48362 0.67531 1.00000
  Sc8 Sc 0.69232 0.75372 0.87723 1.00000
  As1 As 0.19231 0.86631 0.02236 1.00000
  As2 As 0.19229 0.54131 0.85698 1.00000
  As3 As 0.19230 0.55859 0.43896 1.00000
  As4 As 0.69230 0.98958 0.58957 1.00000
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