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BaU2Pa2N7

Alexandria ALEX

Alex-ID: agm004589142 · Space group: Imm2 (#44)

Basic Information

Formula
BaU2Pa2N7
Alex-ID
agm004589142
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
209.76
ų
Cell a
4.7371
Å
Cell b
4.7393
Å
Cell c
9.9259
Å
α angle
103.82
°
β angle
103.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2Pa2N7
Ba
1.00 · 8.3%
U
2.00 · 16.7%
Pa
2.00 · 16.7%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
-1.4451
eV/atom
Corrected total energy
-116.5053
eV
Raw total energy
-116.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.0824
Total magnetisation
1.7896
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Ba3U4N9 U(PaN2)6 UN Ba

Computed at

2022-06-26 13:05:29.285242

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: agm004589142).

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 agm004589142
data_agm004589142
_cell_length_a     4.73714
_cell_length_b     4.73929
_cell_length_c     9.92590
_cell_angle_alpha  103.81608
_cell_angle_beta   103.80846
_cell_angle_gamma  89.99850
_cell_volume       209.75760
_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
  Ba1 Ba 0.99999 0.00519 0.99999 1.00000
  U1 U 0.38862 0.38881 0.77721 1.00000
  U2 U 0.61138 0.61158 0.22278 1.00000
  Pa1 Pa 0.25007 0.75037 0.50012 1.00000
  Pa2 Pa 0.74993 0.25028 0.49989 1.00000
  N1 N 0.36775 0.86761 0.73548 1.00000
  N2 N 0.72626 0.72672 0.45254 1.00000
  N3 N 0.13236 0.63186 0.26471 1.00000
  N4 N 0.63226 0.13214 0.26452 1.00000
  N5 N 0.27374 0.27419 0.54746 1.00000
  N6 N 0.86764 0.36715 0.73529 1.00000
  N7 N 0.50000 0.49378 1.00000 1.00000
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