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U(PaTc)2

Alexandria ALEX

Alex-ID: agm005961908 · Space group: C2/m (#12)

Basic Information

Formula
U(PaTc)2
Alex-ID
agm005961908
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.75
ų
Cell a
3.3535
Å
Cell b
5.7377
Å
Cell c
12.3417
Å
α angle
115.31
°
β angle
82.19
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(PaTc)2
U
2.00 · 20.0%
Pa
4.00 · 40.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-103.6942
eV
Raw total energy
-103.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
14.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1359_spg12

Decomposition

PaTc U

Computed at

2023-08-04 12:47:01.530526

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: agm005961908).

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 agm005961908
data_agm005961908
_cell_length_a     3.35353
_cell_length_b     5.73771
_cell_length_c     12.34171
_cell_angle_alpha  115.30810
_cell_angle_beta   82.19157
_cell_angle_gamma  73.00816
_cell_volume       195.74683
_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 0.46982 0.30216 0.75820 1.00000
  U2 U 0.53018 0.69784 0.24180 1.00000
  Pa1 Pa 0.08684 0.26859 0.55772 1.00000
  Pa2 Pa 0.66597 0.80504 0.86303 1.00000
  Pa3 Pa 0.91316 0.73141 0.44228 1.00000
  Pa4 Pa 0.33403 0.19496 0.13697 1.00000
  Tc1 Tc 0.71225 0.22207 0.35343 1.00000
  Tc2 Tc 0.90083 0.27158 0.92677 1.00000
  Tc3 Tc 0.28775 0.77793 0.64657 1.00000
  Tc4 Tc 0.09917 0.72842 0.07323 1.00000
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