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HEAS Data Platform · Materials Science Database

PrMg3Ni

Alexandria ALEX

Alex-ID: agm005779212 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrMg3Ni
Alex-ID
agm005779212
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
224.90
ų
Cell a
4.3799
Å
Cell b
7.4519
Å
Cell c
7.4519
Å
α angle
112.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg3Ni
Pr
2.00 · 20.0%
Mg
6.00 · 60.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.1716
eV/atom
Corrected total energy
-32.4188
eV
Raw total energy
-32.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
7.9297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2097_spg65

Decomposition

PrMg2Ni Mg2Ni PrMg3

Computed at

2023-07-04 15:34:35.619315

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: agm005779212).

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 agm005779212
data_agm005779212
_cell_length_a     4.37991
_cell_length_b     7.45185
_cell_length_c     7.45185
_cell_angle_alpha  112.37558
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.90474
_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 0.50000 0.70298 0.29702 1.00000
  Pr2 Pr 0.50000 0.29702 0.70298 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.07171 0.31769 1.00000
  Mg3 Mg 0.00000 0.92829 0.68231 1.00000
  Mg4 Mg 0.00000 0.68231 0.92829 1.00000
  Mg5 Mg 0.00000 0.50000 0.50000 1.00000
  Mg6 Mg 0.00000 0.31769 0.07171 1.00000
  Ni1 Ni 0.50000 0.32263 0.32263 1.00000
  Ni2 Ni 0.50000 0.67737 0.67737 1.00000
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