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PmY2CrN5

Alexandria ALEX

Alex-ID: agm064053954 · Space group: I4/mcm (#140)

Basic Information

Formula
PmY2CrN5
Alex-ID
agm064053954
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
235.64
ų
Cell a
7.1653
Å
Cell b
7.1653
Å
Cell c
7.1653
Å
α angle
125.39
°
β angle
125.39
°
γ angle
80.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2CrN5
Pm
2.00 · 11.1%
Y
4.00 · 22.2%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.4291
eV/atom
Corrected total energy
-159.8485
eV
Raw total energy
-159.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3814
eV
DOS at Fermi level
0.4685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

CrN2 Pm2CrN4 YN

Computed at

2024-11-17 04:26:26.905887

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: agm064053954).

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 agm064053954
data_agm064053954
_cell_length_a     7.16529
_cell_length_b     7.16529
_cell_length_c     7.16529
_cell_angle_alpha  125.39110
_cell_angle_beta   125.39110
_cell_angle_gamma  80.89124
_cell_volume       235.64151
_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
  Pm1 Pm 0.75000 0.75000 0.00000 1.00000
  Pm2 Pm 0.25000 0.25000 0.00000 1.00000
  Y1 Y 0.32345 0.82345 0.14690 1.00000
  Y2 Y 0.82345 0.67655 0.50000 1.00000
  Y3 Y 0.17655 0.32345 0.50000 1.00000
  Y4 Y 0.67655 0.17655 0.85310 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  N1 N 0.79857 0.00461 0.50000 1.00000
  N2 N 0.49539 0.70143 0.50000 1.00000
  N3 N 0.20143 0.99539 0.50000 1.00000
  N4 N 0.99539 0.49539 0.79397 1.00000
  N5 N 0.70143 0.20143 0.20603 1.00000
  N6 N 0.00461 0.50461 0.20603 1.00000
  N7 N 0.29857 0.79857 0.79397 1.00000
  N8 N 0.50461 0.29857 0.50000 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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