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UMn4HgS8

Alexandria ALEX

Alex-ID: agm004920104 · Space group: R3m (#160)

Basic Information

Formula
UMn4HgS8
Alex-ID
agm004920104
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
300.95
ų
Cell a
7.4727
Å
Cell b
7.4727
Å
Cell c
7.5723
Å
α angle
60.43
°
β angle
60.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMn4HgS8
U
1.00 · 7.1%
Mn
4.00 · 28.6%
Hg
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-1.0195
eV/atom
Corrected total energy
-95.6193
eV
Raw total energy
-90.3116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6286
Total magnetisation
19.9481
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Mn2S3 U12Mn4S31 MnS Hg

Computed at

2022-07-02 16:36:00.661258

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: agm004920104).

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 agm004920104
data_agm004920104
_cell_length_a     7.47271
_cell_length_b     7.47271
_cell_length_c     7.57230
_cell_angle_alpha  60.43412
_cell_angle_beta   60.43412
_cell_angle_gamma  60.00000
_cell_volume       300.94548
_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 0.00056 0.00056 0.99833 1.00000
  Mn1 Mn 0.63169 0.63169 0.10493 1.00000
  Mn2 Mn 0.99762 0.50233 0.50243 1.00000
  Mn3 Mn 0.50233 0.99762 0.50243 1.00000
  Mn4 Mn 0.99762 0.99762 0.50243 1.00000
  Hg1 Hg 0.36160 0.36160 0.91519 1.00000
  S1 S 0.24845 0.78079 0.72231 1.00000
  S2 S 0.78079 0.24845 0.72231 1.00000
  S3 S 0.24845 0.24845 0.72231 1.00000
  S4 S 0.22955 0.22955 0.31136 1.00000
  S5 S 0.75124 0.23656 0.26095 1.00000
  S6 S 0.23656 0.75124 0.26095 1.00000
  S7 S 0.75124 0.75124 0.26095 1.00000
  S8 S 0.76230 0.76230 0.71311 1.00000
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