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BaCaUN3

Alexandria ALEX

Alex-ID: agm050258299 · Space group: P2_1/m (#11)

Basic Information

Formula
BaCaUN3
Alex-ID
agm050258299
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.63
ų
Cell a
6.1720
Å
Cell b
3.6177
Å
Cell c
9.2098
Å
α angle
90.00
°
β angle
90.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaUN3
Ba
2.00 · 16.7%
Ca
2.00 · 16.7%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-1.3048
eV/atom
Corrected total energy
-93.7981
eV
Raw total energy
-93.7981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
4.6785
Total magnetisation
1.4071
μB

Additional Information

Prototype ID

ABCD3_61_spg11

Decomposition

Ba4UN4 Ba3U4N9 Ca3UN4 Ba

Computed at

2025-02-28 05:04:35

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: agm050258299).

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 agm050258299
data_agm050258299
_cell_length_a     6.17196
_cell_length_b     3.61769
_cell_length_c     9.20976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.45120
_cell_angle_gamma  90.00000
_cell_volume       205.63170
_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 0.24709 0.75000 0.00031 1.00000
  Ba2 Ba 0.75291 0.25000 0.99969 1.00000
  Ca1 Ca 0.07511 0.25000 0.65560 1.00000
  Ca2 Ca 0.92489 0.75000 0.34440 1.00000
  U1 U 0.57962 0.75000 0.65844 1.00000
  U2 U 0.42038 0.25000 0.34156 1.00000
  N1 N 0.87041 0.75000 0.77401 1.00000
  N2 N 0.44168 0.25000 0.77336 1.00000
  N3 N 0.69782 0.25000 0.50709 1.00000
  N4 N 0.12959 0.25000 0.22599 1.00000
  N5 N 0.30218 0.75000 0.49291 1.00000
  N6 N 0.55832 0.75000 0.22664 1.00000
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