Navigation

HEAS Data Platform · Materials Science Database

Ac(Pr5Er3)2

Alexandria ALEX

Alex-ID: agm006099656 · Space group: P-31m (#162)

Basic Information

Formula
Ac(Pr5Er3)2
Alex-ID
agm006099656
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
600.18
ų
Cell a
6.9779
Å
Cell b
9.9659
Å
Cell c
9.9659
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pr5Er3)2
Ac
1.00 · 5.9%
Pr
10.00 · 58.8%
Er
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1369
eV/atom
Corrected total energy
-76.9985
eV
Raw total energy
-76.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_1_spg162

Decomposition

Pr2Er7 Ac Pr

Computed at

2023-08-07 13:23:59.475500

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: agm006099656).

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 agm006099656
data_agm006099656
_cell_length_a     6.97786
_cell_length_b     9.96588
_cell_length_c     9.96588
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.18388
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.82837 0.71658 0.71658 1.00000
  Pr2 Pr 0.82837 0.00000 0.28342 1.00000
  Pr3 Pr 0.82837 0.28342 0.00000 1.00000
  Pr4 Pr 0.17163 0.28342 0.28342 1.00000
  Pr5 Pr 0.17163 0.00000 0.71658 1.00000
  Pr6 Pr 0.17163 0.71658 1.00000 1.00000
  Pr7 Pr 0.50000 0.33333 0.66667 1.00000
  Pr8 Pr 0.50000 0.66667 0.33333 1.00000
  Pr9 Pr 0.00000 0.66667 0.33333 1.00000
  Pr10 Pr 0.00000 0.33333 0.66667 1.00000
  Er1 Er 0.68033 0.36733 0.36733 1.00000
  Er2 Er 0.68033 0.00000 0.63267 1.00000
  Er3 Er 0.68033 0.63267 0.00000 1.00000
  Er4 Er 0.31967 0.63267 0.63267 1.00000
  Er5 Er 0.31967 0.00000 0.36733 1.00000
  Er6 Er 0.31967 0.36733 1.00000 1.00000
Get direct link