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Pm2SmCrN4

Alexandria ALEX

Alex-ID: agm004784752 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pm2SmCrN4
Alex-ID
agm004784752
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
243.74
ų
Cell a
3.4578
Å
Cell b
6.1051
Å
Cell c
12.0388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmCrN4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-1.2581
eV/atom
Corrected total energy
-131.4455
eV
Raw total energy
-131.4454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9909
Total magnetisation
4.0011
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

PmSm4N5 Pm4SmN5 CrN

Computed at

2022-07-18 05:11:04.981440

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: agm004784752).

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 agm004784752
data_agm004784752
_cell_length_a     3.45781
_cell_length_b     6.10513
_cell_length_c     12.03877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45062
_cell_volume       243.73958
_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 0.36781 0.73562 0.54303 1.00000
  Pm2 Pm 0.63219 0.26438 0.04303 1.00000
  Pm3 Pm 0.63219 0.26438 0.45697 1.00000
  Pm4 Pm 0.36781 0.73562 0.95697 1.00000
  Sm1 Sm 0.10581 0.21163 0.75000 1.00000
  Sm2 Sm 0.89419 0.78837 0.25000 1.00000
  Cr1 Cr 0.83504 0.67007 0.75000 1.00000
  Cr2 Cr 0.16496 0.32993 0.25000 1.00000
  N1 N 0.27032 0.54065 0.13620 1.00000
  N2 N 0.72968 0.45935 0.63620 1.00000
  N3 N 0.72968 0.45935 0.86380 1.00000
  N4 N 0.27032 0.54065 0.36380 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42038 0.84077 0.75000 1.00000
  N8 N 0.57962 0.15923 0.25000 1.00000
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