Navigation

HEAS Data Platform · Materials Science Database

U3MnS20

Alexandria ALEX

Alex-ID: agm008245697 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
U3MnS20
Alex-ID
agm008245697
Elements
3
Sites
24
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
648.91
ų
Cell a
7.2944
Å
Cell b
7.2944
Å
Cell c
24.5639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3MnS20
U
3.00 · 12.5%
Mn
1.00 · 4.2%
S
20.00 · 83.3%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.9695
eV/atom
Corrected total energy
-148.8502
eV
Raw total energy
-135.5810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
14.6932
Total magnetisation
6.1991
μB

Additional Information

Prototype ID

AB3C20_1_spg38

Decomposition

US9 US3 MnS2

Computed at

2024-04-11 07:05:32.093853

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: agm008245697).

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 agm008245697
data_agm008245697
_cell_length_a     7.29441
_cell_length_b     7.29441
_cell_length_c     24.56394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.23225
_cell_volume       648.91013
_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 0.25077 0.74923 0.50000 1.00000
  U2 U 0.72078 0.27922 0.76853 1.00000
  U3 U 0.72078 0.27922 0.23147 1.00000
  Mn1 Mn 0.35394 0.64606 0.00000 1.00000
  S1 S 0.93846 0.06154 0.95848 1.00000
  S2 S 0.87075 0.12925 0.45779 1.00000
  S3 S 0.09908 0.90092 0.80840 1.00000
  S4 S 0.09961 0.90039 0.27553 1.00000
  S5 S 0.93846 0.06154 0.04152 1.00000
  S6 S 0.87075 0.12925 0.54221 1.00000
  S7 S 0.09961 0.90039 0.72447 1.00000
  S8 S 0.09908 0.90092 0.19160 1.00000
  S9 S 0.34392 0.65608 0.75907 1.00000
  S10 S 0.34392 0.65608 0.24093 1.00000
  S11 S 0.69533 0.30467 0.00000 1.00000
  S12 S 0.62618 0.37382 0.50000 1.00000
  S13 S 0.23085 0.76915 0.93269 1.00000
  S14 S 0.20794 0.79206 0.38419 1.00000
  S15 S 0.76430 0.23570 0.87277 1.00000
  S16 S 0.76121 0.23879 0.34922 1.00000
  S17 S 0.23085 0.76915 0.06731 1.00000
  S18 S 0.20794 0.79206 0.61581 1.00000
  S19 S 0.76121 0.23879 0.65078 1.00000
  S20 S 0.76430 0.23570 0.12723 1.00000
Get direct link