Navigation

HEAS Data Platform · Materials Science Database

Pr7Er

Alexandria ALEX

Alex-ID: agm014869397 · Space group: Fmmm (#69)

Basic Information

Formula
Pr7Er
Alex-ID
agm014869397
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
284.42
ų
Cell a
9.0377
Å
Cell b
8.2656
Å
Cell c
6.3823
Å
α angle
74.96
°
β angle
62.04
°
γ angle
43.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er
Pr
7.00 · 87.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-37.9011
eV
Raw total energy
-37.9011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
13.4330
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB7_3_spg69

Decomposition

Pr2Er7 Pr

Computed at

2025-07-01 08:39:51

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: agm014869397).

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 agm014869397
data_agm014869397
_cell_length_a     9.03768
_cell_length_b     8.26555
_cell_length_c     6.38232
_cell_angle_alpha  74.96262
_cell_angle_beta   62.03667
_cell_angle_gamma  43.00071
_cell_volume       284.42486
_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 0.62343 0.62343 0.87657 1.00000
  Pr2 Pr 0.87657 0.87657 0.62343 1.00000
  Pr3 Pr 0.24865 0.24865 0.75135 1.00000
  Pr4 Pr 0.12343 0.12343 0.37657 1.00000
  Pr5 Pr 0.37657 0.37657 0.12343 1.00000
  Pr6 Pr 0.75135 0.75135 0.24865 1.00000
  Pr7 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link