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PrMg2Ni3

Alexandria ALEX

Alex-ID: agm017395790 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PrMg2Ni3
Alex-ID
agm017395790
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
208.24
ų
Cell a
4.4246
Å
Cell b
4.4246
Å
Cell c
12.2822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg2Ni3
Pr
2.00 · 16.7%
Mg
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.1589
eV/atom
Corrected total energy
-52.5564
eV
Raw total energy
-52.5564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5908_spg36

Decomposition

PrMg2Ni Mg2Ni PrMgNi4

Computed at

2025-04-14 02:55:02

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: agm017395790).

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 agm017395790
data_agm017395790
_cell_length_a     4.42463
_cell_length_b     4.42463
_cell_length_c     12.28223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       208.23835
_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
  Pr1 Pr 0.00000 0.00000 0.25000 1.00000
  Pr2 Pr 0.00000 0.00000 0.75000 1.00000
  Mg1 Mg 0.66667 0.33333 0.43134 1.00000
  Mg2 Mg 0.33333 0.66667 0.56866 1.00000
  Mg3 Mg 0.33333 0.66667 0.93134 1.00000
  Mg4 Mg 0.66667 0.33333 0.06866 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.66667 0.33333 0.64136 1.00000
  Ni4 Ni 0.33333 0.66667 0.14136 1.00000
  Ni5 Ni 0.66667 0.33333 0.85864 1.00000
  Ni6 Ni 0.33333 0.66667 0.35864 1.00000
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