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U2PaB6

Alexandria ALEX

Alex-ID: agm005609039 · Space group: Immm (#71)

Basic Information

Formula
U2PaB6
Alex-ID
agm005609039
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.25
ų
Cell a
3.2225
Å
Cell b
6.1209
Å
Cell c
6.1209
Å
α angle
83.63
°
β angle
74.74
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PaB6
U
2.00 · 22.2%
Pa
1.00 · 11.1%
B
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4140
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-73.8975
eV
Raw total energy
-73.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8122
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_321_spg71

Decomposition

PaB2 UB2

Computed at

2023-07-06 11:25:59.244067

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: agm005609039).

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 agm005609039
data_agm005609039
_cell_length_a     3.22249
_cell_length_b     6.12090
_cell_length_c     6.12090
_cell_angle_alpha  83.62759
_cell_angle_beta   74.73782
_cell_angle_gamma  74.73781
_cell_volume       112.25306
_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 0.35730 0.14270 0.14270 1.00000
  U2 U 0.64270 0.85730 0.85730 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  B1 B 0.19468 0.55540 0.05524 1.00000
  B2 B 0.80532 0.44460 0.94476 1.00000
  B3 B 0.80532 0.94476 0.44460 1.00000
  B4 B 0.00000 0.20178 0.79822 1.00000
  B5 B 1.00000 0.79822 0.20178 1.00000
  B6 B 0.19468 0.05524 0.55540 1.00000
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