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Li(Nb2C)4

Alexandria ALEX

Alex-ID: agm097705651 · Space group: Pm (#6)

Basic Information

Formula
Li(Nb2C)4
Alex-ID
agm097705651
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
187.62
ų
Cell a
3.1632
Å
Cell b
8.3871
Å
Cell c
8.3338
Å
α angle
58.06
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Nb2C)4
Li
1.00 · 7.7%
Nb
8.00 · 61.5%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-0.2366
eV/atom
Corrected total energy
-122.4432
eV
Raw total energy
-122.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Nb2C Li

Computed at

2025-06-16 14:03:29

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: agm097705651).

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 agm097705651
data_agm097705651
_cell_length_a     3.16323
_cell_length_b     8.38711
_cell_length_c     8.33376
_cell_angle_alpha  58.06012
_cell_angle_beta   90.00853
_cell_angle_gamma  90.00092
_cell_volume       187.62390
_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 0.72958 0.08096 0.03442 1.00000
  Nb1 Nb 0.73094 0.08172 0.37355 1.00000
  Nb2 Nb 0.73075 0.63847 0.07862 1.00000
  Nb3 Nb 0.73084 0.44519 0.68214 1.00000
  Nb4 Nb 0.73124 0.05494 0.74466 1.00000
  Nb5 Nb 0.23067 0.77456 0.33969 1.00000
  Nb6 Nb 0.23083 0.37554 0.42247 1.00000
  Nb7 Nb 0.23078 0.35925 0.03603 1.00000
  Nb8 Nb 0.23083 0.75494 0.70146 1.00000
  C1 C 0.23092 0.23749 0.78432 1.00000
  C2 C 0.73079 0.55254 0.87068 1.00000
  C3 C 0.73074 0.58162 0.36982 1.00000
  C4 C 0.23109 0.06278 0.56214 1.00000
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