Navigation

HEAS Data Platform · Materials Science Database

Pr7Er2

Alexandria ALEX

Alex-ID: agm009908409 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Er2
Alex-ID
agm009908409
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.66
ų
Cell a
6.3292
Å
Cell b
6.3292
Å
Cell c
15.1466
Å
α angle
69.59
°
β angle
69.59
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Er2
Pr
7.00 · 77.8%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-42.4450
eV
Raw total energy
-42.4450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0976
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B7_176_spg12

Decomposition

Pr2Er7 Pr

Computed at

2024-05-15 11:55:28.406710

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: agm009908409).

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 agm009908409
data_agm009908409
_cell_length_a     6.32922
_cell_length_b     6.32922
_cell_length_c     15.14663
_cell_angle_alpha  69.59316
_cell_angle_beta   69.59316
_cell_angle_gamma  33.71789
_cell_volume       313.66363
_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 0.32930 0.32930 0.67210 1.00000
  Pr2 Pr 0.67070 0.67070 0.32790 1.00000
  Pr3 Pr 0.88953 0.88953 0.44421 1.00000
  Pr4 Pr 0.11047 0.11047 0.55579 1.00000
  Pr5 Pr 0.44992 0.44992 0.21875 1.00000
  Pr6 Pr 0.55008 0.55008 0.78125 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77495 0.77495 0.89347 1.00000
  Er2 Er 0.22505 0.22505 0.10653 1.00000
Get direct link