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AcU2Pa2N7

Alexandria ALEX

Alex-ID: agm004589147 · Space group: Imm2 (#44)

Basic Information

Formula
AcU2Pa2N7
Alex-ID
agm004589147
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
200.75
ų
Cell a
4.3198
Å
Cell b
5.1325
Å
Cell c
9.6556
Å
α angle
105.41
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcU2Pa2N7
Ac
1.00 · 8.3%
U
2.00 · 16.7%
Pa
2.00 · 16.7%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
-1.4351
eV/atom
Corrected total energy
-118.5702
eV
Raw total energy
-118.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
10.1974
Total magnetisation
2.6334
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

AcPaN2 U(PaN2)6 AcUN3 UN

Computed at

2022-06-26 01:02:45.319454

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: agm004589147).

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 agm004589147
data_agm004589147
_cell_length_a     4.31984
_cell_length_b     5.13250
_cell_length_c     9.65557
_cell_angle_alpha  105.41326
_cell_angle_beta   102.92627
_cell_angle_gamma  90.00000
_cell_volume       200.74653
_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
  Ac1 Ac 0.00000 0.06106 0.00000 1.00000
  U1 U 0.39036 0.40395 0.78071 1.00000
  U2 U 0.60964 0.62324 0.21929 1.00000
  Pa1 Pa 0.27250 0.81887 0.54499 1.00000
  Pa2 Pa 0.72750 0.27388 0.45501 1.00000
  N1 N 0.39123 0.83756 0.78245 1.00000
  N2 N 0.73130 0.80436 0.46261 1.00000
  N3 N 0.12882 0.58357 0.25764 1.00000
  N4 N 0.60877 0.05511 0.21755 1.00000
  N5 N 0.26870 0.34175 0.53739 1.00000
  N6 N 0.87118 0.32593 0.74236 1.00000
  N7 N 0.50000 0.37041 0.00000 1.00000
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