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U2MnSi8

Alexandria ALEX

Alex-ID: agm014447992 · Space group: P4/mmm (#123)

Basic Information

Formula
U2MnSi8
Alex-ID
agm014447992
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.83
ų
Cell a
4.0198
Å
Cell b
4.0198
Å
Cell c
10.5098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2MnSi8
U
2.00 · 18.2%
Mn
1.00 · 9.1%
Si
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3659
eV/atom
Corrected total energy
-79.1549
eV
Raw total energy
-79.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_242_spg123

Decomposition

Mn4Si7 USi3 Si

Computed at

2024-08-04 20:41:59.897583

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: agm014447992).

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 agm014447992
data_agm014447992
_cell_length_a     4.01982
_cell_length_b     4.01982
_cell_length_c     10.50977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.82655
_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 0.00000 0.00000 0.31147 1.00000
  U2 U 0.00000 0.00000 0.68853 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.50000 0.30776 1.00000
  Si4 Si 0.50000 0.50000 0.69224 1.00000
  Si5 Si 0.00000 0.50000 0.11834 1.00000
  Si6 Si 0.50000 0.00000 0.11834 1.00000
  Si7 Si 0.00000 0.50000 0.88166 1.00000
  Si8 Si 0.50000 0.00000 0.88166 1.00000
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