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U4Si3Mo

Alexandria ALEX

Alex-ID: agm005222853 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
U4Si3Mo
Alex-ID
agm005222853
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
300.41
ų
Cell a
7.9860
Å
Cell b
7.9860
Å
Cell c
7.9860
Å
α angle
96.30
°
β angle
96.30
°
γ angle
141.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Si3Mo
U
8.00 · 50.0%
Si
6.00 · 37.5%
Mo
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-149.4996
eV
Raw total energy
-149.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.9490
Total magnetisation
2.1566
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

U2Si4Mo3 U2Si

Computed at

2023-05-07 10:41:08.939917

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: agm005222853).

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 agm005222853
data_agm005222853
_cell_length_a     7.98604
_cell_length_b     7.98604
_cell_length_c     7.98604
_cell_angle_alpha  96.30022
_cell_angle_beta   96.30022
_cell_angle_gamma  141.30857
_cell_volume       300.41424
_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 0.90281 0.23178 0.13459 1.00000
  U2 U 0.09719 0.76822 0.86541 1.00000
  U3 U 0.23178 0.09719 0.32897 1.00000
  U4 U 0.59719 0.73178 0.32897 1.00000
  U5 U 0.76822 0.90281 0.67103 1.00000
  U6 U 0.40281 0.26822 0.67103 1.00000
  U7 U 0.26822 0.59719 0.86541 1.00000
  U8 U 0.73178 0.40281 0.13459 1.00000
  Si1 Si 0.85301 0.64699 0.50000 1.00000
  Si2 Si 0.14699 0.35301 0.50000 1.00000
  Si3 Si 0.64699 0.14699 0.79398 1.00000
  Si4 Si 0.35301 0.85301 0.20602 1.00000
  Si5 Si 0.75000 0.75000 0.00000 1.00000
  Si6 Si 0.25000 0.25000 0.00000 1.00000
  Mo1 Mo 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
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