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LiU2TiN5

Alexandria ALEX

Alex-ID: agm005149943 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiU2TiN5
Alex-ID
agm005149943
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
202.77
ų
Cell a
3.2292
Å
Cell b
6.4751
Å
Cell c
10.0139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiU2TiN5
Li
2.00 · 11.1%
U
4.00 · 22.2%
Ti
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
-1.3371
eV/atom
Corrected total energy
-168.3636
eV
Raw total energy
-168.3636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0933
Total magnetisation
2.7392
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Li3UN3 LiTi5N6 LiUN2 U4N7

Computed at

2023-01-09 14:01:39.156481

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: agm005149943).

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 agm005149943
data_agm005149943
_cell_length_a     3.22921
_cell_length_b     6.47506
_cell_length_c     10.01392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.43950
_cell_volume       202.77043
_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
  Li1 Li 0.52849 0.05698 0.96435 1.00000
  Li2 Li 0.47151 0.94302 0.46435 1.00000
  U1 U 0.85784 0.71569 0.80166 1.00000
  U2 U 0.10129 0.20258 0.66791 1.00000
  U3 U 0.14216 0.28431 0.30166 1.00000
  U4 U 0.89871 0.79742 0.16791 1.00000
  Ti1 Ti 0.80005 0.60011 0.50623 1.00000
  Ti2 Ti 0.19995 0.39989 0.00623 1.00000
  N1 N 0.36072 0.72144 0.00247 1.00000
  N2 N 0.69317 0.38635 0.87330 1.00000
  N3 N 0.48849 0.97698 0.77391 1.00000
  N4 N 0.28013 0.56025 0.66011 1.00000
  N5 N 0.94966 0.89932 0.57405 1.00000
  N6 N 0.63928 0.27856 0.50247 1.00000
  N7 N 0.30683 0.61365 0.37330 1.00000
  N8 N 0.51151 0.02302 0.27391 1.00000
  N9 N 0.71987 0.43975 0.16011 1.00000
  N10 N 0.05034 0.10068 0.07405 1.00000
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