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U3Pa(VN3)2

Alexandria ALEX

Alex-ID: agm033341646 · Space group: C2/m (#12)

Basic Information

Formula
U3Pa(VN3)2
Alex-ID
agm033341646
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.98
ų
Cell a
7.3371
Å
Cell b
7.3371
Å
Cell c
6.7578
Å
α angle
74.11
°
β angle
74.11
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Pa(VN3)2
U
3.00 · 25.0%
Pa
1.00 · 8.3%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-1.3542
eV/atom
Corrected total energy
-125.5653
eV
Raw total energy
-125.5653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
15.0923
Total magnetisation
3.2539
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

UVN2 UN PaN

Computed at

2024-10-15 04:59:45.556576

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: agm033341646).

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 agm033341646
data_agm033341646
_cell_length_a     7.33711
_cell_length_b     7.33711
_cell_length_c     6.75775
_cell_angle_alpha  74.10737
_cell_angle_beta   74.10737
_cell_angle_gamma  25.43852
_cell_volume       149.98029
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.82716 0.82716 0.82415 1.00000
  U3 U 0.17284 0.17284 0.17585 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  V1 V 0.82796 0.82796 0.35633 1.00000
  V2 V 0.17204 0.17204 0.64367 1.00000
  N1 N 0.33155 0.33155 0.12636 1.00000
  N2 N 0.67587 0.67587 0.43234 1.00000
  N3 N 0.66845 0.66845 0.87364 1.00000
  N4 N 0.01587 0.01587 0.73833 1.00000
  N5 N 0.98413 0.98413 0.26167 1.00000
  N6 N 0.32413 0.32413 0.56766 1.00000
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