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Mg2NiP

Alexandria ALEX

Alex-ID: agm002853285 · Space group: I-42d (#122)

Basic Information

Formula
Mg2NiP
Alex-ID
agm002853285
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.60
ų
Cell a
3.9486
Å
Cell b
3.9486
Å
Cell c
9.1956
Å
α angle
77.60
°
β angle
77.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NiP
Ni
2.00 · 25.0%
Mg
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6976
eV/atom
Formation energy
0.1694
eV/atom
Corrected total energy
-27.4103
eV
Raw total energy
-27.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.7198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mg2Ni3P Mg2Ni Mg3P2

Computed at

2017-01-04 04:35:11

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: agm002853285).

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 agm002853285
data_agm002853285
_cell_length_a     3.94856
_cell_length_b     3.94856
_cell_length_c     9.19560
_cell_angle_alpha  77.60216
_cell_angle_beta   77.60216
_cell_angle_gamma  90.00000
_cell_volume       136.60137
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.62931 0.12500 0.25000 1.00000
  Mg2 Mg 0.12069 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.37069 0.75000 1.00000
  Mg4 Mg 0.87500 0.87931 0.75000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
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