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Ac2PmCrN4

Alexandria ALEX

Alex-ID: agm004784792 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2PmCrN4
Alex-ID
agm004784792
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.66
ų
Cell a
3.6714
Å
Cell b
6.9083
Å
Cell c
12.6643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmCrN4
Ac
4.00 · 25.0%
Pm
2.00 · 12.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2882
eV/atom
Formation energy
-1.0225
eV/atom
Corrected total energy
-125.1609
eV
Raw total energy
-125.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.1805
Total magnetisation
5.2238
μB

Additional Information

Prototype ID

ABC2D4_422_spg63

Decomposition

Ac2CrN4 AcN PmN Cr

Computed at

2022-07-18 05:56:02.528619

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: agm004784792).

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 agm004784792
data_agm004784792
_cell_length_a     3.67141
_cell_length_b     6.90834
_cell_length_c     12.66426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.40990
_cell_volume       309.66039
_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
  Ac1 Ac 0.37178 0.74356 0.53917 1.00000
  Ac2 Ac 0.62822 0.25644 0.03917 1.00000
  Ac3 Ac 0.62822 0.25644 0.46083 1.00000
  Ac4 Ac 0.37178 0.74356 0.96083 1.00000
  Pm1 Pm 0.15057 0.30114 0.75000 1.00000
  Pm2 Pm 0.84943 0.69886 0.25000 1.00000
  Cr1 Cr 0.82042 0.64083 0.75000 1.00000
  Cr2 Cr 0.17958 0.35917 0.25000 1.00000
  N1 N 0.27538 0.55076 0.13795 1.00000
  N2 N 0.72462 0.44924 0.63795 1.00000
  N3 N 0.72462 0.44924 0.86205 1.00000
  N4 N 0.27538 0.55076 0.36205 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.36131 0.72263 0.75000 1.00000
  N8 N 0.63869 0.27737 0.25000 1.00000
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