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Pr6MgNi

Alexandria ALEX

Alex-ID: agm003766735 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr6MgNi
Alex-ID
agm003766735
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.43
ų
Cell a
6.9172
Å
Cell b
6.9629
Å
Cell c
7.7313
Å
α angle
63.65
°
β angle
63.91
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgNi
Pr
6.00 · 75.0%
Mg
1.00 · 12.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-34.7763
eV
Raw total energy
-34.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.7578
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Pr4MgNi Pr

Computed at

2022-04-20 04:22:51.708856

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: agm003766735).

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 agm003766735
data_agm003766735
_cell_length_a     6.91716
_cell_length_b     6.96286
_cell_length_c     7.73130
_cell_angle_alpha  63.65107
_cell_angle_beta   63.91060
_cell_angle_gamma  60.03324
_cell_volume       277.43065
_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 0.01967 0.42243 0.74800 1.00000
  Pr2 Pr 0.80860 0.01706 0.74749 1.00000
  Pr3 Pr 0.57693 0.19006 0.25217 1.00000
  Pr4 Pr 0.19140 0.98294 0.25251 1.00000
  Pr5 Pr 0.98033 0.57757 0.25200 1.00000
  Pr6 Pr 0.42307 0.80994 0.74783 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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