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Li2ThCrN4

Alexandria ALEX

Alex-ID: agm004774791 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Li2ThCrN4
Alex-ID
agm004774791
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
189.33
ų
Cell a
4.9698
Å
Cell b
5.0218
Å
Cell c
7.5860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThCrN4
Li
4.00 · 25.0%
Th
2.00 · 12.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.0480
eV/atom
Corrected total energy
-122.1346
eV
Raw total energy
-122.1346
eV

Electronic Structure

Indirect band gap
1.5001
eV
Direct band gap
1.6002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_244_spg4

Decomposition

CrN2 Th3CrN6 Li6CrN4

Computed at

2022-07-16 20:25:45.689800

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: agm004774791).

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 agm004774791
data_agm004774791
_cell_length_a     4.96984
_cell_length_b     5.02182
_cell_length_c     7.58602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.32890
_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 0.48368 0.26471 0.25045 1.00000
  Li2 Li 0.48368 0.26471 0.74955 1.00000
  Li3 Li 0.98368 0.73529 0.75045 1.00000
  Li4 Li 0.98368 0.73529 0.24955 1.00000
  Th1 Th 0.97736 0.28956 0.50000 1.00000
  Th2 Th 0.47736 0.71044 0.00000 1.00000
  Cr1 Cr 0.50230 0.80830 0.50000 1.00000
  Cr2 Cr 0.00230 0.19170 0.00000 1.00000
  N1 N 0.35373 0.21144 0.00000 1.00000
  N2 N 0.85373 0.78856 0.50000 1.00000
  N3 N 0.44582 0.15153 0.50000 1.00000
  N4 N 0.94582 0.84847 0.00000 1.00000
  N5 N 0.37669 0.66533 0.69434 1.00000
  N6 N 0.87669 0.33467 0.19434 1.00000
  N7 N 0.87669 0.33467 0.80566 1.00000
  N8 N 0.37669 0.66533 0.30566 1.00000
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