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YCr2SbN2

Alexandria ALEX

Alex-ID: agm012390728 · Space group: P2_1/m (#11)

Basic Information

Formula
YCr2SbN2
Alex-ID
agm012390728
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.19
ų
Cell a
5.2437
Å
Cell b
6.0449
Å
Cell c
6.9129
Å
α angle
68.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr2SbN2
Y
2.00 · 16.7%
Cr
4.00 · 33.3%
Sb
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3220
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-98.3300
eV
Raw total energy
-98.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.9127
Total magnetisation
3.9726
μB

Additional Information

Prototype ID

ABC2D2_50_spg11

Decomposition

YN Cr2N Sb

Computed at

2024-07-11 08:04:23.154997

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: agm012390728).

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 agm012390728
data_agm012390728
_cell_length_a     5.24369
_cell_length_b     6.04486
_cell_length_c     6.91287
_cell_angle_alpha  68.01714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.18897
_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
  Y1 Y 0.75000 0.16009 0.57779 1.00000
  Y2 Y 0.25000 0.83991 0.42221 1.00000
  Cr1 Cr 0.75000 0.17948 0.12749 1.00000
  Cr2 Cr 0.75000 0.59204 0.85000 1.00000
  Cr3 Cr 0.25000 0.82052 0.87251 1.00000
  Cr4 Cr 0.25000 0.40796 0.15000 1.00000
  Sb1 Sb 0.25000 0.28498 0.82041 1.00000
  Sb2 Sb 0.75000 0.71502 0.17959 1.00000
  N1 N 0.49947 0.18295 0.29271 1.00000
  N2 N 0.00053 0.18295 0.29271 1.00000
  N3 N 0.99947 0.81705 0.70729 1.00000
  N4 N 0.50053 0.81705 0.70729 1.00000
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