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Mg3Pa(CrN3)2

Alexandria ALEX

Alex-ID: agm047397229 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Pa(CrN3)2
Alex-ID
agm047397229
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.48
ų
Cell a
5.4433
Å
Cell b
5.4433
Å
Cell c
5.4013
Å
α angle
80.59
°
β angle
80.59
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Pa(CrN3)2
Mg
3.00 · 25.0%
Pa
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-1.0532
eV/atom
Corrected total energy
-93.8824
eV
Raw total energy
-93.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.6323
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MgCrN2 Mg2PaN3 Pa7N12 Cr2N

Computed at

2024-08-14 19:22:28.071723

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: agm047397229).

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 agm047397229
data_agm047397229
_cell_length_a     5.44329
_cell_length_b     5.44329
_cell_length_c     5.40134
_cell_angle_alpha  80.58813
_cell_angle_beta   80.58813
_cell_angle_gamma  120.31808
_cell_volume       130.47725
_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
  Mg1 Mg 0.82657 0.17343 0.00000 1.00000
  Mg2 Mg 0.17343 0.82657 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.66686 0.33314 0.50000 1.00000
  Cr2 Cr 0.33314 0.66686 0.50000 1.00000
  N1 N 0.57118 0.92492 0.73037 1.00000
  N2 N 0.72487 0.72487 0.26456 1.00000
  N3 N 0.42882 0.07508 0.26963 1.00000
  N4 N 0.92492 0.57118 0.73037 1.00000
  N5 N 0.27513 0.27513 0.73544 1.00000
  N6 N 0.07508 0.42882 0.26963 1.00000
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