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PmScCrN4

Alexandria ALEX

Alex-ID: agm064946232 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmScCrN4
Alex-ID
agm064946232
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.45
ų
Cell a
6.8962
Å
Cell b
6.8962
Å
Cell c
5.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScCrN4
Pm
2.00 · 14.3%
Sc
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3407
eV/atom
Formation energy
-1.0401
eV/atom
Corrected total energy
-119.5924
eV
Raw total energy
-119.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1353
eV
DOS at Fermi level
4.4659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

CrN2 Pm2CrN4 ScN

Computed at

2024-08-14 14:43:12.112721

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: agm064946232).

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 agm064946232
data_agm064946232
_cell_length_a     6.89619
_cell_length_b     6.89619
_cell_length_c     5.25536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.93498
_cell_volume       167.44728
_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 0.60715 0.39285 0.75000 1.00000
  Pm2 Pm 0.39285 0.60715 0.25000 1.00000
  Sc1 Sc 0.09021 0.90979 0.25000 1.00000
  Sc2 Sc 0.90979 0.09021 0.75000 1.00000
  Cr1 Cr 0.27731 0.72269 0.75000 1.00000
  Cr2 Cr 0.72269 0.27731 0.25000 1.00000
  N1 N 0.93523 0.06477 0.25000 1.00000
  N2 N 0.41580 0.58420 0.75000 1.00000
  N3 N 0.06477 0.93523 0.75000 1.00000
  N4 N 0.58420 0.41580 0.25000 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.50000 0.00000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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