Navigation

HEAS Data Platform · Materials Science Database

Pr7Er3Mg

Alexandria ALEX

Alex-ID: agm005963923 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Er3Mg
Alex-ID
agm005963923
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.23
ų
Cell a
6.4862
Å
Cell b
7.8076
Å
Cell c
7.8076
Å
α angle
83.87
°
β angle
92.88
°
γ angle
92.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er3Mg
Pr
7.00 · 63.6%
Er
3.00 · 27.3%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2488
eV/atom
Formation energy
0.2278
eV/atom
Corrected total energy
-46.2648
eV
Raw total energy
-46.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
14.6007
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Pr2Er7 Pr PrMg

Computed at

2023-08-12 02:51:05.443967

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: agm005963923).

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 agm005963923
data_agm005963923
_cell_length_a     6.48616
_cell_length_b     7.80758
_cell_length_c     7.80758
_cell_angle_alpha  83.86966
_cell_angle_beta   92.87923
_cell_angle_gamma  92.87923
_cell_volume       392.22744
_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 0.21510 0.24097 0.24097 1.00000
  Pr2 Pr 0.26007 0.90957 0.57001 1.00000
  Pr3 Pr 0.73993 0.42999 0.09043 1.00000
  Pr4 Pr 0.26007 0.57001 0.90957 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Pr6 Pr 0.73993 0.09043 0.42999 1.00000
  Pr7 Pr 0.78490 0.75903 0.75903 1.00000
  Er1 Er 1.00000 0.83755 0.16245 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.16245 0.83755 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
Get direct link