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Mg2PaNiN4

Alexandria ALEX

Alex-ID: agm004780488 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mg2PaNiN4
Alex-ID
agm004780488
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.21
ų
Cell a
3.3140
Å
Cell b
5.6460
Å
Cell c
10.4104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2PaNiN4
Mg
4.00 · 25.0%
Pa
2.00 · 12.5%
Ni
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2703
eV/atom
Formation energy
-0.7991
eV/atom
Corrected total energy
-113.3484
eV
Raw total energy
-113.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Mg2PaN3 Ni3N NiN2

Computed at

2022-07-18 07:31:33.982030

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: agm004780488).

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 agm004780488
data_agm004780488
_cell_length_a     3.31396
_cell_length_b     5.64604
_cell_length_c     10.41043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.06622
_cell_volume       186.21001
_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 0.37926 0.75853 0.54638 1.00000
  Mg2 Mg 0.62074 0.24147 0.04638 1.00000
  Mg3 Mg 0.62074 0.24147 0.45362 1.00000
  Mg4 Mg 0.37926 0.75853 0.95362 1.00000
  Pa1 Pa 0.09530 0.19060 0.75000 1.00000
  Pa2 Pa 0.90470 0.80940 0.25000 1.00000
  Ni1 Ni 0.83230 0.66460 0.75000 1.00000
  Ni2 Ni 0.16770 0.33540 0.25000 1.00000
  N1 N 0.29480 0.58960 0.13296 1.00000
  N2 N 0.70520 0.41040 0.63296 1.00000
  N3 N 0.70520 0.41040 0.86704 1.00000
  N4 N 0.29480 0.58960 0.36704 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43536 0.87073 0.75000 1.00000
  N8 N 0.56464 0.12927 0.25000 1.00000
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