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K2UAlS5

Alexandria ALEX

Alex-ID: agm005159898 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UAlS5
Alex-ID
agm005159898
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
513.00
ų
Cell a
3.9999
Å
Cell b
9.3437
Å
Cell c
14.0520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UAlS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-1.6231
eV/atom
Corrected total energy
-104.9662
eV
Raw total energy
-98.3316
eV

Electronic Structure

Indirect band gap
0.0363
eV
Direct band gap
0.0363
eV
DOS at Fermi level
9.3341
Total magnetisation
1.9834
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

KUS3 KAlS2

Computed at

2023-01-06 14:22:13.062813

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: agm005159898).

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 agm005159898
data_agm005159898
_cell_length_a     3.99987
_cell_length_b     9.34371
_cell_length_c     14.05204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.35927
_cell_volume       513.00492
_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 0.87756 0.75512 0.82851 1.00000
  K2 K 0.09998 0.19995 0.67179 1.00000
  K3 K 0.12244 0.24488 0.32851 1.00000
  K4 K 0.90002 0.80005 0.17179 1.00000
  U1 U 0.79148 0.58296 0.53071 1.00000
  U2 U 0.20852 0.41704 0.03071 1.00000
  Al1 Al 0.56808 0.13616 0.92197 1.00000
  Al2 Al 0.43192 0.86384 0.42197 1.00000
  S1 S 0.34108 0.68216 0.00884 1.00000
  S2 S 0.69464 0.38928 0.90081 1.00000
  S3 S 0.50640 0.01279 0.79292 1.00000
  S4 S 0.29354 0.58708 0.65176 1.00000
  S5 S 0.94096 0.88192 0.51666 1.00000
  S6 S 0.65892 0.31784 0.50884 1.00000
  S7 S 0.30536 0.61072 0.40081 1.00000
  S8 S 0.49360 0.98721 0.29292 1.00000
  S9 S 0.70646 0.41292 0.15176 1.00000
  S10 S 0.05904 0.11808 0.01666 1.00000
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