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U3MnS6

Alexandria ALEX

Alex-ID: agm003572275 · Space group: Cmc2_1 (#36)

Basic Information

Formula
U3MnS6
Alex-ID
agm003572275
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
446.76
ų
Cell a
6.5065
Å
Cell b
8.3743
Å
Cell c
8.3743
Å
α angle
101.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3MnS6
U
6.00 · 30.0%
Mn
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.6260
eV/atom
Corrected total energy
-168.1183
eV
Raw total energy
-160.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
39.4133
Total magnetisation
24.6741
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

U8MnS17 MnS U2S3

Computed at

2022-04-02 07:29:35.560246

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: agm003572275).

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 agm003572275
data_agm003572275
_cell_length_a     6.50646
_cell_length_b     8.37432
_cell_length_c     8.37432
_cell_angle_alpha  101.73178
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.76099
_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
  U1 U 0.48219 0.92178 0.72473 1.00000
  U2 U 0.98219 0.72473 0.92178 1.00000
  U3 U 0.38642 0.39950 0.60050 1.00000
  U4 U 0.88642 0.60050 0.39950 1.00000
  U5 U 0.98219 0.07822 0.27527 1.00000
  U6 U 0.48219 0.27527 0.07822 1.00000
  Mn1 Mn 0.01738 0.19593 0.80407 1.00000
  Mn2 Mn 0.51738 0.80407 0.19593 1.00000
  S1 S 0.18431 0.69539 0.62904 1.00000
  S2 S 0.68431 0.62904 0.69539 1.00000
  S3 S 0.20284 0.43819 0.90402 1.00000
  S4 S 0.70284 0.90402 0.43819 1.00000
  S5 S 0.18109 0.03093 0.96907 1.00000
  S6 S 0.66180 0.22693 0.77307 1.00000
  S7 S 0.16180 0.77307 0.22693 1.00000
  S8 S 0.68109 0.96907 0.03093 1.00000
  S9 S 0.20284 0.09598 0.56181 1.00000
  S10 S 0.70284 0.56181 0.09598 1.00000
  S11 S 0.18431 0.37096 0.30461 1.00000
  S12 S 0.68431 0.30461 0.37096 1.00000
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