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MgPaN2F

Alexandria ALEX

Alex-ID: agm005014689 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MgPaN2F
Alex-ID
agm005014689
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.79
ų
Cell a
3.2301
Å
Cell b
5.6297
Å
Cell c
7.1063
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaN2F
Mg
2.00 · 20.0%
Pa
2.00 · 20.0%
N
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
-2.0656
eV/atom
Corrected total energy
-77.4933
eV
Raw total energy
-77.4933
eV

Electronic Structure

Indirect band gap
0.7768
eV
Direct band gap
0.7768
eV
DOS at Fermi level
-0.0811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Mg2PaN3 Pa7N12 Pa2N3 MgF2

Computed at

2022-07-04 17:15:55.558334

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: agm005014689).

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 agm005014689
data_agm005014689
_cell_length_a     3.23012
_cell_length_b     5.62969
_cell_length_c     7.10626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.67142
_cell_volume       123.79254
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.23587 0.47173 0.75000 1.00000
  Pa2 Pa 0.76413 0.52827 0.25000 1.00000
  N1 N 0.64763 0.29525 0.55945 1.00000
  N2 N 0.35237 0.70475 0.44055 1.00000
  N3 N 0.35237 0.70475 0.05945 1.00000
  N4 N 0.64763 0.29525 0.94055 1.00000
  F1 F 0.92506 0.85011 0.75000 1.00000
  F2 F 0.07494 0.14989 0.25000 1.00000
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