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LaCrN3

Alexandria ALEX

Alex-ID: agm003104366 · Space group: P2_1/c (#14)

Basic Information

Formula
LaCrN3
Alex-ID
agm003104366
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
267.67
ų
Cell a
16.9620
Å
Cell b
5.3312
Å
Cell c
7.0362
Å
α angle
90.00
°
β angle
155.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCrN3
Cr
4.00 · 20.0%
N
12.00 · 60.0%
La
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-173.4280
eV
Raw total energy
-173.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1154
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_477_spg14

Decomposition

CrN2 La2CrN4

Computed at

2015-03-28 22:06:35

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: agm003104366).

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 agm003104366
data_agm003104366
_cell_length_a     16.96202
_cell_length_b     5.33117
_cell_length_c     7.03618
_cell_angle_alpha  90.00000
_cell_angle_beta   155.12138
_cell_angle_gamma  90.00000
_cell_volume       267.67433
_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
  Cr1 Cr 0.14360 0.24683 0.59581 1.00000
  Cr2 Cr 0.85640 0.75317 0.40419 1.00000
  Cr3 Cr 0.35640 0.74683 0.90419 1.00000
  Cr4 Cr 0.64360 0.25317 0.09581 1.00000
  N1 N 0.19856 0.91203 0.72219 1.00000
  N2 N 0.80144 0.08797 0.27781 1.00000
  N3 N 0.30144 0.41203 0.77781 1.00000
  N4 N 0.69856 0.58797 0.22219 1.00000
  N5 N 0.43152 0.25222 0.51116 1.00000
  N6 N 0.56848 0.74778 0.48884 1.00000
  N7 N 0.06848 0.75222 0.98884 1.00000
  N8 N 0.93152 0.24778 0.01116 1.00000
  N9 N 0.42541 0.92707 0.84150 1.00000
  N10 N 0.57459 0.07293 0.15850 1.00000
  N11 N 0.07459 0.42707 0.65850 1.00000
  N12 N 0.92541 0.57293 0.34150 1.00000
  La1 La 0.37348 0.73178 0.39103 1.00000
  La2 La 0.62652 0.26822 0.60897 1.00000
  La3 La 0.12652 0.23178 0.10897 1.00000
  La4 La 0.87348 0.76822 0.89103 1.00000
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