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La2U(AsN)2

Alexandria ALEX

Alex-ID: agm017797372 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2U(AsN)2
Alex-ID
agm017797372
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.45
ų
Cell a
6.3573
Å
Cell b
6.3573
Å
Cell c
7.1472
Å
α angle
61.33
°
β angle
61.33
°
γ angle
37.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2U(AsN)2
La
2.00 · 28.6%
U
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.5680
eV/atom
Corrected total energy
-57.3228
eV
Raw total energy
-57.3228
eV

Electronic Structure

Indirect band gap
0.4316
eV
Direct band gap
0.6249
eV
DOS at Fermi level
0.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

UN2 LaAs

Computed at

2024-10-27 07:27:30.044090

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: agm017797372).

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 agm017797372
data_agm017797372
_cell_length_a     6.35725
_cell_length_b     6.35725
_cell_length_c     7.14717
_cell_angle_alpha  61.32789
_cell_angle_beta   61.32789
_cell_angle_gamma  37.75853
_cell_volume       152.44717
_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
  La1 La 0.80926 0.80926 0.72723 1.00000
  La2 La 0.19074 0.19074 0.27277 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.44309 0.44309 0.31932 1.00000
  As2 As 0.55691 0.55691 0.68068 1.00000
  N1 N 0.81891 0.81891 0.07917 1.00000
  N2 N 0.18109 0.18109 0.92083 1.00000
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