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UPa2C3

Alexandria ALEX

Alex-ID: agm005652519 · Space group: I4/mmm (#139)

Basic Information

Formula
UPa2C3
Alex-ID
agm005652519
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.59
ų
Cell a
3.5695
Å
Cell b
3.5695
Å
Cell c
7.9157
Å
α angle
103.04
°
β angle
103.04
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa2C3
U
1.00 · 16.7%
Pa
2.00 · 33.3%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-59.9905
eV
Raw total energy
-59.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.9435
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

UPa2C3

Computed at

2023-08-07 08:42:48.065460

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: agm005652519).

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 agm005652519
data_agm005652519
_cell_length_a     3.56951
_cell_length_b     3.56951
_cell_length_c     7.91567
_cell_angle_alpha  103.03962
_cell_angle_beta   103.04014
_cell_angle_gamma  89.96368
_cell_volume       95.58791
_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 0.43420 0.43573 0.87397 1.00000
  Pa1 Pa 0.10069 0.10210 0.20685 1.00000
  Pa2 Pa 0.76780 0.76921 0.54105 1.00000
  C1 C 0.93413 0.93584 0.87397 1.00000
  C2 C 0.27414 0.27551 0.55372 1.00000
  C3 C 0.59439 0.59574 0.19420 1.00000
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