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Pr4MgCu

Alexandria ALEX

Alex-ID: agm005867232 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Pr4MgCu
Alex-ID
agm005867232
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
731.34
ų
Cell a
10.1129
Å
Cell b
10.1129
Å
Cell c
10.1129
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4MgCu
Pr
16.00 · 66.7%
Mg
4.00 · 16.7%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-101.0327
eV
Raw total energy
-101.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.7023
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Pr2MgCu2 PrMg Pr

Computed at

2023-07-29 07:34:03.042981

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: agm005867232).

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 agm005867232
data_agm005867232
_cell_length_a     10.11295
_cell_length_b     10.11294
_cell_length_c     10.11294
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       731.33786
_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 0.40165 0.40165 0.40165 1.00000
  Pr2 Pr 0.79505 0.40165 0.40165 1.00000
  Pr3 Pr 0.40165 0.79505 0.40165 1.00000
  Pr4 Pr 0.40165 0.40165 0.79505 1.00000
  Pr5 Pr 0.55757 0.55757 0.94243 1.00000
  Pr6 Pr 0.94243 0.94243 0.55757 1.00000
  Pr7 Pr 0.55757 0.94243 0.55757 1.00000
  Pr8 Pr 0.94243 0.55757 0.94243 1.00000
  Pr9 Pr 0.94243 0.55757 0.55757 1.00000
  Pr10 Pr 0.55757 0.94243 0.94243 1.00000
  Pr11 Pr 0.18455 0.18455 0.81545 1.00000
  Pr12 Pr 0.81545 0.81545 0.18455 1.00000
  Pr13 Pr 0.18455 0.81545 0.18455 1.00000
  Pr14 Pr 0.81545 0.18455 0.81545 1.00000
  Pr15 Pr 0.81545 0.18455 0.18455 1.00000
  Pr16 Pr 0.18455 0.81545 0.81545 1.00000
  Mg1 Mg 0.17108 0.17107 0.17107 1.00000
  Mg2 Mg 0.48678 0.17107 0.17107 1.00000
  Mg3 Mg 0.17108 0.48678 0.17107 1.00000
  Mg4 Mg 0.17108 0.17107 0.48678 1.00000
  Cu1 Cu 0.60783 0.60783 0.60783 1.00000
  Cu2 Cu 0.17651 0.60783 0.60783 1.00000
  Cu3 Cu 0.60783 0.17651 0.60783 1.00000
  Cu4 Cu 0.60783 0.60783 0.17651 1.00000
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