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U2Nb3Si4

Alexandria ALEX

Alex-ID: agm005679284 · Space group: P2_1/c (#14)

Basic Information

Formula
U2Nb3Si4
Alex-ID
agm005679284
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
322.45
ų
Cell a
6.8814
Å
Cell b
7.0480
Å
Cell c
7.0559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Nb3Si4
U
4.00 · 22.2%
Nb
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-159.2506
eV
Raw total energy
-159.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
25.4178
Total magnetisation
8.7993
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

U2Nb3Si4

Computed at

2023-06-28 08:16:25.937866

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: agm005679284).

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 agm005679284
data_agm005679284
_cell_length_a     6.88140
_cell_length_b     7.04801
_cell_length_c     7.05586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.56557
_cell_volume       322.45075
_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 0.56195 0.18394 0.33361 1.00000
  U2 U 0.93805 0.81606 0.83361 1.00000
  U3 U 0.43805 0.81606 0.66639 1.00000
  U4 U 0.06195 0.18394 0.16639 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74788 0.25059 0.82532 1.00000
  Nb4 Nb 0.75212 0.74941 0.32532 1.00000
  Nb5 Nb 0.25212 0.74941 0.17468 1.00000
  Nb6 Nb 0.24788 0.25059 0.67468 1.00000
  Si1 Si 0.86539 0.08178 0.53914 1.00000
  Si2 Si 0.63461 0.91822 0.03914 1.00000
  Si3 Si 0.13461 0.91822 0.46086 1.00000
  Si4 Si 0.36539 0.08178 0.96086 1.00000
  Si5 Si 0.87016 0.49354 0.12674 1.00000
  Si6 Si 0.62984 0.50646 0.62674 1.00000
  Si7 Si 0.12984 0.50646 0.87326 1.00000
  Si8 Si 0.37016 0.49354 0.37326 1.00000
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