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La3Mg(CrN3)2

Alexandria ALEX

Alex-ID: agm040180102 · Space group: C2/m (#12)

Basic Information

Formula
La3Mg(CrN3)2
Alex-ID
agm040180102
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.19
ų
Cell a
8.2176
Å
Cell b
8.2176
Å
Cell c
6.3928
Å
α angle
87.55
°
β angle
87.55
°
γ angle
22.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg(CrN3)2
La
3.00 · 25.0%
Mg
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
-0.9973
eV/atom
Corrected total energy
-95.3063
eV
Raw total energy
-95.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.2806
Total magnetisation
3.6728
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

La3CrN5 La2CrN4 Mg3N2 Cr

Computed at

2024-10-15 13:24:54.300521

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: agm040180102).

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 agm040180102
data_agm040180102
_cell_length_a     8.21764
_cell_length_b     8.21764
_cell_length_c     6.39285
_cell_angle_alpha  87.54562
_cell_angle_beta   87.54562
_cell_angle_gamma  22.66424
_cell_volume       166.19059
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.80363 0.80363 0.74122 1.00000
  La3 La 0.19637 0.19637 0.25878 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.86955 0.86955 0.22342 1.00000
  Cr2 Cr 0.13045 0.13045 0.77658 1.00000
  N1 N 0.34356 0.34356 0.03001 1.00000
  N2 N 0.65733 0.65733 0.56809 1.00000
  N3 N 0.65644 0.65644 0.96999 1.00000
  N4 N 0.01846 0.01846 0.78093 1.00000
  N5 N 0.98154 0.98154 0.21907 1.00000
  N6 N 0.34267 0.34267 0.43191 1.00000
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