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BaU2CuN5

Alexandria ALEX

Alex-ID: agm005176536 · Space group: I4/mcm (#140)

Basic Information

Formula
BaU2CuN5
Alex-ID
agm005176536
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
247.91
ų
Cell a
6.5429
Å
Cell b
6.5429
Å
Cell c
7.4122
Å
α angle
116.19
°
β angle
116.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2CuN5
Ba
2.00 · 11.1%
U
4.00 · 22.2%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-1.0572
eV/atom
Corrected total energy
-155.8728
eV
Raw total energy
-155.8728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba3U3N8 UN2 Cu BaN2

Computed at

2023-01-16 17:31:23.379726

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: agm005176536).

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 agm005176536
data_agm005176536
_cell_length_a     6.54293
_cell_length_b     6.54293
_cell_length_c     7.41220
_cell_angle_alpha  116.19085
_cell_angle_beta   116.19085
_cell_angle_gamma  90.00000
_cell_volume       247.91263
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  U1 U 0.17720 0.32280 0.00000 1.00000
  U2 U 0.67720 0.17720 1.00000 1.00000
  U3 U 0.32280 0.82280 0.00000 1.00000
  U4 U 0.82280 0.67720 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  N1 N 0.96982 0.46982 0.23380 1.00000
  N2 N 0.73601 0.23601 0.76620 1.00000
  N3 N 0.03018 0.53018 0.76620 1.00000
  N4 N 0.23601 0.03018 0.76620 1.00000
  N5 N 0.53018 0.73601 0.76620 1.00000
  N6 N 0.76399 0.96982 0.23380 1.00000
  N7 N 0.46982 0.26399 0.23380 1.00000
  N8 N 0.26399 0.76399 0.23380 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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