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MgSb(PN3)2

Alexandria ALEX

Alex-ID: agm004980596 · Space group: C2/c (#15)

Basic Information

Formula
MgSb(PN3)2
Alex-ID
agm004980596
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.73
ų
Cell a
5.3755
Å
Cell b
6.8031
Å
Cell c
6.8031
Å
α angle
83.63
°
β angle
74.46
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSb(PN3)2
Mg
2.00 · 10.0%
Sb
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-0.3578
eV/atom
Corrected total energy
-135.6597
eV
Raw total energy
-135.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_429_spg15

Decomposition

SbN Mg2PN3 N2 P3N5

Computed at

2022-07-28 00:07:39.923962

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: agm004980596).

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 agm004980596
data_agm004980596
_cell_length_a     5.37551
_cell_length_b     6.80314
_cell_length_c     6.80314
_cell_angle_alpha  83.62720
_cell_angle_beta   74.45806
_cell_angle_gamma  74.45806
_cell_volume       230.72532
_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 0.25000 0.90697 0.09303 1.00000
  Mg2 Mg 0.75000 0.09303 0.90697 1.00000
  Sb1 Sb 0.25000 0.26918 0.73082 1.00000
  Sb2 Sb 0.75000 0.73082 0.26918 1.00000
  P1 P 0.31807 0.79381 0.62831 1.00000
  P2 P 0.18193 0.37169 0.20619 1.00000
  P3 P 0.68193 0.20619 0.37169 1.00000
  P4 P 0.81807 0.62831 0.79381 1.00000
  N1 N 0.17214 0.97887 0.77976 1.00000
  N2 N 0.32786 0.22024 0.02113 1.00000
  N3 N 0.82786 0.02113 0.22024 1.00000
  N4 N 0.67214 0.77976 0.97887 1.00000
  N5 N 0.34562 0.83666 0.38317 1.00000
  N6 N 0.15438 0.61683 0.16334 1.00000
  N7 N 0.65438 0.16334 0.61683 1.00000
  N8 N 0.84562 0.38317 0.83666 1.00000
  N9 N 0.15062 0.61242 0.70490 1.00000
  N10 N 0.34938 0.29510 0.38758 1.00000
  N11 N 0.84938 0.38758 0.29510 1.00000
  N12 N 0.65062 0.70490 0.61242 1.00000
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