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Y3Cr2MoN6

Alexandria ALEX

Alex-ID: agm033683032 · Space group: C2/m (#12)

Basic Information

Formula
Y3Cr2MoN6
Alex-ID
agm033683032
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.74
ų
Cell a
7.1510
Å
Cell b
7.1510
Å
Cell c
6.3671
Å
α angle
78.41
°
β angle
78.41
°
γ angle
26.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cr2MoN6
Y
3.00 · 25.0%
Cr
2.00 · 16.7%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-1.1426
eV/atom
Corrected total energy
-110.8935
eV
Raw total energy
-110.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.2975
Total magnetisation
3.8871
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

YMoN2 CrN YN

Computed at

2024-08-14 17:29:27.517306

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: agm033683032).

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 agm033683032
data_agm033683032
_cell_length_a     7.15096
_cell_length_b     7.15096
_cell_length_c     6.36715
_cell_angle_alpha  78.40584
_cell_angle_beta   78.40584
_cell_angle_gamma  26.21646
_cell_volume       140.73878
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83051 0.83051 0.32518 1.00000
  Y3 Y 0.16949 0.16949 0.67482 1.00000
  Cr1 Cr 0.83608 0.83608 0.82747 1.00000
  Cr2 Cr 0.16392 0.16392 0.17253 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33955 0.33955 0.59808 1.00000
  N2 N 0.67549 0.67549 0.94492 1.00000
  N3 N 0.66045 0.66045 0.40192 1.00000
  N4 N 0.00671 0.00671 0.26163 1.00000
  N5 N 0.99329 0.99329 0.73837 1.00000
  N6 N 0.32451 0.32451 0.05508 1.00000
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