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YPa2(CrN2)3

Alexandria ALEX

Alex-ID: agm032829971 · Space group: C2/m (#12)

Basic Information

Formula
YPa2(CrN2)3
Alex-ID
agm032829971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.52
ų
Cell a
7.0351
Å
Cell b
7.0351
Å
Cell c
6.2361
Å
α angle
82.47
°
β angle
82.47
°
γ angle
27.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPa2(CrN2)3
Y
1.00 · 8.3%
Pa
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-1.1708
eV/atom
Corrected total energy
-116.0950
eV
Raw total energy
-116.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.3729
Total magnetisation
4.9814
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pa7N12 Cr2N YN CrN

Computed at

2024-08-14 18:47:12.226515

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: agm032829971).

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 agm032829971
data_agm032829971
_cell_length_a     7.03507
_cell_length_b     7.03507
_cell_length_c     6.23608
_cell_angle_alpha  82.46503
_cell_angle_beta   82.46503
_cell_angle_gamma  27.14380
_cell_volume       139.52129
_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 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33393 0.33393 0.83074 1.00000
  Pa2 Pa 0.66607 0.66607 0.16926 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.33447 0.33447 0.32524 1.00000
  Cr3 Cr 0.66553 0.66553 0.67476 1.00000
  N1 N 0.82504 0.82504 0.56445 1.00000
  N2 N 0.15559 0.15559 0.89192 1.00000
  N3 N 0.17496 0.17496 0.43555 1.00000
  N4 N 0.49537 0.49537 0.22784 1.00000
  N5 N 0.50463 0.50463 0.77216 1.00000
  N6 N 0.84441 0.84441 0.10808 1.00000
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