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KErMgS3

Alexandria ALEX

Alex-ID: agm005035462 · Space group: P2_1/m (#11)

Basic Information

Formula
KErMgS3
Alex-ID
agm005035462
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
330.42
ų
Cell a
4.0862
Å
Cell b
8.6544
Å
Cell c
9.8086
Å
α angle
107.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KErMgS3
K
2.00 · 16.7%
Er
2.00 · 16.7%
Mg
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-2.0001
eV/atom
Corrected total energy
-63.2848
eV
Raw total energy
-59.3041
eV

Electronic Structure

Indirect band gap
2.8174
eV
Direct band gap
2.8174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

KErS2 MgS

Computed at

2022-07-06 03:35:07.655091

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: agm005035462).

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 agm005035462
data_agm005035462
_cell_length_a     4.08621
_cell_length_b     8.65439
_cell_length_c     9.80863
_cell_angle_alpha  107.71587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.41963
_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 0.25000 0.20453 0.21506 1.00000
  K2 K 0.75000 0.79547 0.78494 1.00000
  Er1 Er 0.25000 0.66650 0.13495 1.00000
  Er2 Er 0.75000 0.33350 0.86505 1.00000
  Mg1 Mg 0.25000 0.08563 0.60995 1.00000
  Mg2 Mg 0.75000 0.91437 0.39005 1.00000
  S1 S 0.75000 0.88244 0.13895 1.00000
  S2 S 0.25000 0.11756 0.86105 1.00000
  S3 S 0.25000 0.79739 0.45171 1.00000
  S4 S 0.75000 0.20261 0.54829 1.00000
  S5 S 0.75000 0.46226 0.14838 1.00000
  S6 S 0.25000 0.53774 0.85162 1.00000
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