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La3Cr2FeN6

Alexandria ALEX

Alex-ID: agm040469151 · Space group: C2/m (#12)

Basic Information

Formula
La3Cr2FeN6
Alex-ID
agm040469151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.51
ų
Cell a
5.7686
Å
Cell b
5.7686
Å
Cell c
5.5945
Å
α angle
80.09
°
β angle
80.09
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cr2FeN6
La
3.00 · 25.0%
Cr
2.00 · 16.7%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4442
eV/atom
Formation energy
-0.7752
eV/atom
Corrected total energy
-99.5087
eV
Raw total energy
-99.5087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.5457
Total magnetisation
6.8883
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CrFe11 La2CrN4 Cr

Computed at

2024-10-15 00:12:48.573231

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: agm040469151).

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 agm040469151
data_agm040469151
_cell_length_a     5.76857
_cell_length_b     5.76857
_cell_length_c     5.59453
_cell_angle_alpha  80.09331
_cell_angle_beta   80.09331
_cell_angle_gamma  119.93065
_cell_volume       151.50679
_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 0.83424 0.16576 0.50000 1.00000
  La2 La 0.16576 0.83424 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66687 0.33313 0.00000 1.00000
  Cr2 Cr 0.33313 0.66687 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.60356 0.93641 0.19108 1.00000
  N2 N 0.73052 0.73052 0.80883 1.00000
  N3 N 0.39644 0.06359 0.80892 1.00000
  N4 N 0.93641 0.60356 0.19108 1.00000
  N5 N 0.26948 0.26948 0.19117 1.00000
  N6 N 0.06359 0.39644 0.80892 1.00000
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