Navigation

HEAS Data Platform · Materials Science Database

MgU4S7

Alexandria ALEX

Alex-ID: agm003670533 · Space group: P-3m1 (#164)

Basic Information

Formula
MgU4S7
Alex-ID
agm003670533
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
292.09
ų
Cell a
3.7663
Å
Cell b
3.7663
Å
Cell c
23.7772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU4S7
Mg
1.00 · 8.3%
U
4.00 · 33.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
-1.6214
eV/atom
Corrected total energy
-95.0967
eV
Raw total energy
-90.4525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
14.6393
Total magnetisation
-1.6483
μB

Additional Information

Prototype ID

AB4C7_125_spg164

Decomposition

U2S3 MgS

Computed at

2022-04-20 13:20:35.724333

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: agm003670533).

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 agm003670533
data_agm003670533
_cell_length_a     3.76625
_cell_length_b     3.76625
_cell_length_c     23.77723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.08641
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  U1 U 0.66667 0.33333 0.92718 1.00000
  U2 U 0.33333 0.66667 0.07282 1.00000
  U3 U 0.66667 0.33333 0.35741 1.00000
  U4 U 0.33333 0.66667 0.64259 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.66667 0.33333 0.56164 1.00000
  S3 S 0.33333 0.66667 0.43836 1.00000
  S4 S 0.66667 0.33333 0.70780 1.00000
  S5 S 0.33333 0.66667 0.29220 1.00000
  S6 S 0.00000 0.00000 0.13916 1.00000
  S7 S 0.00000 0.00000 0.86084 1.00000
Get direct link