KErS14

Alexandria ALEX

Alex-ID: agm013177136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KErS14

Alex-ID

agm013177136

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,020.92

Å³

Cell a

7.5358

Cell b

9.4150

Cell c

16.4316

α angle

106.31

β angle

90.51

γ angle

112.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KErS14

2.00 · 6.3%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.0379

eV/atom

Formation energy

-0.9345

eV/atom

Corrected total energy

-156.8015

Raw total energy

-138.2246

Electronic Structure

Indirect band gap

1.2194

Direct band gap

1.2274

DOS at Fermi level

-0.0196

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC14_345_spg1

Decomposition

ErS18 KS12 Er2S3

Computed at

2025-03-01 06:44:36.964284

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: agm013177136).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm013177136
data_agm013177136
_cell_length_a     7.53576
_cell_length_b     9.41504
_cell_length_c     16.43156
_cell_angle_alpha  106.31213
_cell_angle_beta   90.51015
_cell_angle_gamma  112.96281
_cell_volume       1020.91839
_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 0.45652 0.04197 0.18620 1.00000
  K2 K 0.57902 0.04357 0.68817 1.00000
  Er1 Er 0.66426 0.49215 0.48647 1.00000
  Er2 Er 0.82648 0.49085 0.98464 1.00000
  S1 S 0.11000 0.85954 0.75855 1.00000
  S2 S 0.90708 0.06994 0.35973 1.00000
  S3 S 0.75746 0.86597 0.25383 1.00000
  S4 S 0.16573 0.06436 0.86434 1.00000
  S5 S 0.01780 0.81664 0.08855 1.00000
  S6 S 0.86360 0.24590 0.85991 1.00000
  S7 S 0.79433 0.81471 0.59487 1.00000
  S8 S 0.38747 0.25241 0.35826 1.00000
  S9 S 0.82227 0.90937 0.13893 1.00000
  S10 S 0.91385 0.07670 0.90479 1.00000
  S11 S 0.08239 0.90383 0.64410 1.00000
  S12 S 0.17135 0.07976 0.40018 1.00000
  S13 S 0.31010 0.49459 0.89807 1.00000
  S14 S 0.11412 0.37648 0.55871 1.00000
  S15 S 0.18372 0.50214 0.40127 1.00000
  S16 S 0.26919 0.38068 0.05898 1.00000
  S17 S 0.57379 0.46764 0.11489 1.00000
  S18 S 0.00882 0.64722 0.42802 1.00000
  S19 S 0.89506 0.46119 0.61527 1.00000
  S20 S 0.62758 0.63999 0.92234 1.00000
  S21 S 0.42489 0.66276 0.47606 1.00000
  S22 S 0.18724 0.55968 0.09903 1.00000
  S23 S 0.23061 0.65881 0.97060 1.00000
  S24 S 0.37178 0.55473 0.60127 1.00000
  S25 S 0.64722 0.26262 0.55609 1.00000
  S26 S 0.73708 0.51208 0.83261 1.00000
  S27 S 0.62524 0.26768 0.05852 1.00000
  S28 S 0.77394 0.52403 0.33674 1.00000

Get direct link