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U4PaN5

Alexandria ALEX

Alex-ID: agm065254604 · Space group: I4/mmm (#139)

Basic Information

Formula
U4PaN5
Alex-ID
agm065254604
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.85
ų
Cell a
12.4548
Å
Cell b
12.4548
Å
Cell c
12.4548
Å
α angle
164.05
°
β angle
164.05
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4PaN5
U
4.00 · 40.0%
Pa
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.5585
eV/atom
Corrected total energy
-109.9986
eV
Raw total energy
-109.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.0826
Total magnetisation
4.8165
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

PaN UN

Computed at

2024-12-03 13:25:59

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: agm065254604).

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 agm065254604
data_agm065254604
_cell_length_a     12.45481
_cell_length_b     12.45481
_cell_length_c     12.45481
_cell_angle_alpha  164.05077
_cell_angle_beta   164.05077
_cell_angle_gamma  22.62967
_cell_volume       145.85302
_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 0.39870 0.39870 0.00000 1.00000
  U2 U 0.79960 0.79960 0.00000 1.00000
  U3 U 0.20040 0.20040 0.00000 1.00000
  U4 U 0.60130 0.60130 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  N1 N 0.10081 0.10081 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.89919 0.89919 0.00000 1.00000
  N4 N 0.29975 0.29975 0.00000 1.00000
  N5 N 0.70025 0.70025 0.00000 1.00000
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