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MgU8Se17

Alexandria ALEX

Alex-ID: agm005265945 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgU8Se17
Alex-ID
agm005265945
Elements
3
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
658.47
ų
Cell a
8.2479
Å
Cell b
8.2479
Å
Cell c
10.9847
Å
α angle
79.95
°
β angle
79.95
°
γ angle
64.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgU8Se17
Mg
1.00 · 3.8%
U
8.00 · 30.8%
Se
17.00 · 65.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1510
eV/atom
Corrected total energy
-181.1670
eV
Raw total energy
-181.1669
eV

Electronic Structure

Indirect band gap
0.0075
eV
Direct band gap
0.0240
eV
DOS at Fermi level
44.2047
Total magnetisation
15.9999
μB

Additional Information

Prototype ID

AB8C17_0_spg12

Decomposition

MgU8Se17

Computed at

2023-05-10 15:46:13.102967

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: agm005265945).

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 agm005265945
data_agm005265945
_cell_length_a     8.24794
_cell_length_b     8.24794
_cell_length_c     10.98470
_cell_angle_alpha  79.94602
_cell_angle_beta   79.94602
_cell_angle_gamma  64.22374
_cell_volume       658.47036
_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 0.00000 1.00000
  U1 U 0.81900 0.30317 0.30106 1.00000
  U2 U 0.30317 0.81900 0.30106 1.00000
  U3 U 0.18100 0.69683 0.69894 1.00000
  U4 U 0.69683 0.18100 0.69894 1.00000
  U5 U 0.20173 0.20173 0.54059 1.00000
  U6 U 0.79827 0.79827 0.45941 1.00000
  U7 U 0.67950 0.67950 0.98713 1.00000
  U8 U 0.32050 0.32050 0.01287 1.00000
  Se1 Se 0.81930 0.43453 0.53539 1.00000
  Se2 Se 0.43453 0.81930 0.53539 1.00000
  Se3 Se 0.18070 0.56547 0.46461 1.00000
  Se4 Se 0.56547 0.18070 0.46461 1.00000
  Se5 Se 0.94497 0.32914 0.03700 1.00000
  Se6 Se 0.32914 0.94497 0.03700 1.00000
  Se7 Se 0.05503 0.67086 0.96300 1.00000
  Se8 Se 0.67086 0.05503 0.96300 1.00000
  Se9 Se 0.21459 0.21459 0.27800 1.00000
  Se10 Se 0.78541 0.78541 0.72200 1.00000
  Se11 Se 0.05933 0.05933 0.76598 1.00000
  Se12 Se 0.94067 0.94067 0.23402 1.00000
  Se13 Se 0.30034 0.30034 0.75304 1.00000
  Se14 Se 0.69966 0.69966 0.24696 1.00000
  Se15 Se 0.52060 0.52060 0.82918 1.00000
  Se16 Se 0.47940 0.47940 0.17082 1.00000
  Se17 Se 0.00000 0.00000 0.50000 1.00000
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