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SrUMnS6

Alexandria ALEX

Alex-ID: agm005102428 · Space group: P4_2nm (#102)

Basic Information

Formula
SrUMnS6
Alex-ID
agm005102428
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
446.08
ų
Cell a
6.2030
Å
Cell b
6.2030
Å
Cell c
11.5934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUMnS6
Sr
2.00 · 11.1%
U
2.00 · 11.1%
Mn
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2285
eV/atom
Formation energy
-1.3790
eV/atom
Corrected total energy
-118.6460
eV
Raw total energy
-110.6845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
11.5639
Total magnetisation
6.8094
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Sr(US4)3 Sr5(US4)3 MnS2

Computed at

2022-08-10 03:00:31.815002

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: agm005102428).

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 agm005102428
data_agm005102428
_cell_length_a     6.20299
_cell_length_b     6.20299
_cell_length_c     11.59337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.07937
_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
  Sr1 Sr 0.50000 0.50000 0.50696 1.00000
  Sr2 Sr 0.00000 0.00000 0.00696 1.00000
  U1 U 0.50000 0.50000 0.16718 1.00000
  U2 U 0.00000 0.00000 0.66718 1.00000
  Mn1 Mn 0.50000 0.50000 0.83576 1.00000
  Mn2 Mn 0.00000 0.00000 0.33576 1.00000
  S1 S 0.17248 0.82752 0.48716 1.00000
  S2 S 0.82752 0.17248 0.48716 1.00000
  S3 S 0.32752 0.32752 0.98716 1.00000
  S4 S 0.67248 0.67248 0.98716 1.00000
  S5 S 0.20877 0.79123 0.20276 1.00000
  S6 S 0.79123 0.20877 0.20276 1.00000
  S7 S 0.29123 0.29123 0.70276 1.00000
  S8 S 0.70877 0.70877 0.70276 1.00000
  S9 S 0.77682 0.22318 0.80513 1.00000
  S10 S 0.22318 0.77682 0.80513 1.00000
  S11 S 0.72318 0.72318 0.30513 1.00000
  S12 S 0.27682 0.27682 0.30513 1.00000
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