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UPa2SiC4

Alexandria ALEX

Alex-ID: agm004776071 · Space group: Cmcm (#63)

Basic Information

Formula
UPa2SiC4
Alex-ID
agm004776071
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
237.34
ų
Cell a
3.4923
Å
Cell b
5.9709
Å
Cell c
11.9024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa2SiC4
U
2.00 · 12.5%
Pa
4.00 · 25.0%
Si
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-147.2405
eV
Raw total energy
-147.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.8380
Total magnetisation
4.7929
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

UPa5C6 USi UC2 SiC

Computed at

2022-07-13 11:18:19.519141

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: agm004776071).

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 agm004776071
data_agm004776071
_cell_length_a     3.49235
_cell_length_b     5.97091
_cell_length_c     11.90242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00450
_cell_volume       237.34428
_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 0.09996 0.19992 0.75000 1.00000
  U2 U 0.90004 0.80008 0.25000 1.00000
  Pa1 Pa 0.36639 0.73278 0.55123 1.00000
  Pa2 Pa 0.63361 0.26722 0.05123 1.00000
  Pa3 Pa 0.63361 0.26722 0.44877 1.00000
  Pa4 Pa 0.36639 0.73278 0.94877 1.00000
  Si1 Si 0.83593 0.67187 0.75000 1.00000
  Si2 Si 0.16407 0.32813 0.25000 1.00000
  C1 C 0.27315 0.54630 0.13266 1.00000
  C2 C 0.72685 0.45370 0.63266 1.00000
  C3 C 0.72685 0.45370 0.86734 1.00000
  C4 C 0.27315 0.54630 0.36734 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43152 0.86304 0.75000 1.00000
  C8 C 0.56848 0.13696 0.25000 1.00000
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