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Li2Ac2ZrN4

Alexandria ALEX

Alex-ID: agm004564477 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Ac2ZrN4
Alex-ID
agm004564477
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.26
ų
Cell a
3.4244
Å
Cell b
6.1519
Å
Cell c
6.6401
Å
α angle
108.98
°
β angle
104.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac2ZrN4
Li
2.00 · 22.2%
Ac
2.00 · 22.2%
Zr
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-1.0616
eV/atom
Corrected total energy
-61.9570
eV
Raw total energy
-61.9570
eV

Electronic Structure

Indirect band gap
0.1936
eV
Direct band gap
0.1936
eV
DOS at Fermi level
0.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Li2ZrN2 AcN

Computed at

2022-06-19 15:44:40.245563

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: agm004564477).

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 agm004564477
data_agm004564477
_cell_length_a     3.42436
_cell_length_b     6.15190
_cell_length_c     6.64009
_cell_angle_alpha  108.98444
_cell_angle_beta   104.94280
_cell_angle_gamma  90.00000
_cell_volume       127.26084
_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 0.67526 0.02049 0.35052 1.00000
  Li2 Li 0.32474 0.97951 0.64948 1.00000
  Ac1 Ac 0.13831 0.57950 0.27662 1.00000
  Ac2 Ac 0.86169 0.42050 0.72338 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.19939 0.21140 0.39878 1.00000
  N2 N 0.80061 0.78860 0.60122 1.00000
  N3 N 0.52684 0.77615 0.05367 1.00000
  N4 N 0.47316 0.22385 0.94633 1.00000
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