Navigation

HEAS Data Platform · Materials Science Database

Pr3Mg5Cu2

Alexandria ALEX

Alex-ID: agm003344331 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr3Mg5Cu2
Alex-ID
agm003344331
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
502.04
ų
Cell a
6.3197
Å
Cell b
9.6591
Å
Cell c
9.6591
Å
α angle
67.91
°
β angle
70.91
°
γ angle
70.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mg5Cu2
Pr
6.00 · 30.0%
Mg
10.00 · 50.0%
Cu
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.0243
eV/atom
Corrected total energy
-61.7752
eV
Raw total energy
-61.7752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.3922
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C5_100_spg72

Decomposition

PrMg2Cu PrMg

Computed at

2022-02-02 10:35:41.365910

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: agm003344331).

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 agm003344331
data_agm003344331
_cell_length_a     6.31966
_cell_length_b     9.65912
_cell_length_c     9.65912
_cell_angle_alpha  67.90547
_cell_angle_beta   70.90509
_cell_angle_gamma  70.90507
_cell_volume       502.03781
_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 0.25000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.00000 0.00000 1.00000
  Pr3 Pr 0.32896 0.38452 0.95755 1.00000
  Pr4 Pr 0.67104 0.61548 0.04245 1.00000
  Pr5 Pr 0.82896 0.95755 0.38452 1.00000
  Pr6 Pr 0.17104 0.04245 0.61548 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.75000 0.50000 0.50000 1.00000
  Mg3 Mg 0.55454 0.69546 0.69546 1.00000
  Mg4 Mg 0.94546 0.30454 0.30454 1.00000
  Mg5 Mg 0.44546 0.30454 0.30454 1.00000
  Mg6 Mg 0.05454 0.69546 0.69546 1.00000
  Mg7 Mg 0.07148 0.64557 0.21147 1.00000
  Mg8 Mg 0.92852 0.35443 0.78853 1.00000
  Mg9 Mg 0.57148 0.21147 0.64557 1.00000
  Mg10 Mg 0.42852 0.78853 0.35443 1.00000
  Cu1 Cu 0.17280 0.74306 0.91133 1.00000
  Cu2 Cu 0.82720 0.25694 0.08867 1.00000
  Cu3 Cu 0.67280 0.91133 0.74306 1.00000
  Cu4 Cu 0.32720 0.08867 0.25694 1.00000
Get direct link