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K2MgUS5

Alexandria ALEX

Alex-ID: agm005159581 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2MgUS5
Alex-ID
agm005159581
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
525.49
ų
Cell a
4.0521
Å
Cell b
9.3832
Å
Cell c
14.1546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgUS5
K
4.00 · 22.2%
Mg
2.00 · 11.1%
U
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.5752
eV/atom
Corrected total energy
-99.8020
eV
Raw total energy
-93.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.9245
Total magnetisation
1.2922
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

K2US4 MgS

Computed at

2023-01-16 08:25:26.408273

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: agm005159581).

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 agm005159581
data_agm005159581
_cell_length_a     4.05214
_cell_length_b     9.38319
_cell_length_c     14.15459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.46982
_cell_volume       525.48966
_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 0.87557 0.75115 0.81371 1.00000
  K2 K 0.08767 0.17533 0.66414 1.00000
  K3 K 0.12443 0.24885 0.31371 1.00000
  K4 K 0.91233 0.82467 0.16414 1.00000
  Mg1 Mg 0.56964 0.13928 0.93557 1.00000
  Mg2 Mg 0.43036 0.86072 0.43557 1.00000
  U1 U 0.78004 0.56008 0.52607 1.00000
  U2 U 0.21996 0.43992 0.02607 1.00000
  S1 S 0.35097 0.70194 0.00246 1.00000
  S2 S 0.70761 0.41523 0.90573 1.00000
  S3 S 0.50489 0.00977 0.79349 1.00000
  S4 S 0.27448 0.54896 0.64351 1.00000
  S5 S 0.92101 0.84202 0.53928 1.00000
  S6 S 0.64903 0.29806 0.50246 1.00000
  S7 S 0.29239 0.58477 0.40573 1.00000
  S8 S 0.49511 0.99023 0.29349 1.00000
  S9 S 0.72552 0.45104 0.14351 1.00000
  S10 S 0.07899 0.15798 0.03928 1.00000
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