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K4Sr2ScAs4

Alexandria ALEX

Alex-ID: agm020043570 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K4Sr2ScAs4
Alex-ID
agm020043570
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
752.00
ų
Cell a
10.5043
Å
Cell b
10.5043
Å
Cell c
7.8480
Å
α angle
87.55
°
β angle
87.55
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sr2ScAs4
K
8.00 · 36.4%
Sr
4.00 · 18.2%
Sc
2.00 · 9.1%
As
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.7546
eV/atom
Corrected total energy
-82.0352
eV
Raw total energy
-82.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.0422
Total magnetisation
2.0301
μB

Additional Information

Prototype ID

AB2C4D4_82_spg1

Decomposition

K5As4 KSrAs K3As ScAs

Computed at

2024-09-26 10:25:54.036537

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: agm020043570).

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 agm020043570
data_agm020043570
_cell_length_a     10.50430
_cell_length_b     10.50430
_cell_length_c     7.84805
_cell_angle_alpha  87.54708
_cell_angle_beta   87.54708
_cell_angle_gamma  119.36154
_cell_volume       752.00007
_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 0.05653 0.52719 0.60177 1.00000
  K2 K 0.52719 0.05653 0.10177 1.00000
  K3 K 0.27595 0.13334 0.82412 1.00000
  K4 K 0.87731 0.74383 0.74970 1.00000
  K5 K 0.85932 0.14350 0.79066 1.00000
  K6 K 0.74383 0.87731 0.24970 1.00000
  K7 K 0.13334 0.27595 0.32412 1.00000
  K8 K 0.14350 0.85932 0.29066 1.00000
  Sr1 Sr 0.46680 0.92450 0.59668 1.00000
  Sr2 Sr 0.47764 0.52656 0.62653 1.00000
  Sr3 Sr 0.92450 0.46680 0.09668 1.00000
  Sr4 Sr 0.52656 0.47764 0.12653 1.00000
  Sc1 Sc 0.66428 0.33202 0.50244 1.00000
  Sc2 Sc 0.33202 0.66428 0.00244 1.00000
  As1 As 0.66753 0.36942 0.83708 1.00000
  As2 As 0.36942 0.66753 0.33708 1.00000
  As3 As 0.60392 0.79328 0.86432 1.00000
  As4 As 0.19311 0.39070 0.91050 1.00000
  As5 As 0.18554 0.78871 0.88666 1.00000
  As6 As 0.39070 0.19311 0.41050 1.00000
  As7 As 0.79328 0.60392 0.36432 1.00000
  As8 As 0.78871 0.18554 0.38666 1.00000
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