Navigation

HEAS Data Platform · Materials Science Database

Pr3ErNi8

Alexandria ALEX

Alex-ID: agm003586202 · Space group: R3m (#160)

Basic Information

Formula
Pr3ErNi8
Alex-ID
agm003586202
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
194.45
ų
Cell a
5.1561
Å
Cell b
5.1561
Å
Cell c
8.9551
Å
α angle
73.27
°
β angle
73.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ErNi8
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-69.0456
eV
Raw total energy
-69.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
8.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Pr2Ni7 PrEr2Ni9 Pr3Ni4

Computed at

2022-04-03 15:27:35.907289

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: agm003586202).

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 agm003586202
data_agm003586202
_cell_length_a     5.15607
_cell_length_b     5.15607
_cell_length_c     8.95509
_cell_angle_alpha  73.26864
_cell_angle_beta   73.26864
_cell_angle_gamma  60.00000
_cell_volume       194.45108
_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 0.37534 0.37534 0.87399 1.00000
  Pr2 Pr 0.99907 0.99907 0.00278 1.00000
  Pr3 Pr 0.50075 0.50075 0.49774 1.00000
  Er1 Er 0.87473 0.87473 0.37580 1.00000
  Ni1 Ni 0.93575 0.43591 0.19242 1.00000
  Ni2 Ni 0.44238 0.93735 0.68293 1.00000
  Ni3 Ni 0.43591 0.43591 0.19242 1.00000
  Ni4 Ni 0.93735 0.93735 0.68293 1.00000
  Ni5 Ni 0.18801 0.18801 0.43597 1.00000
  Ni6 Ni 0.68744 0.68744 0.93768 1.00000
  Ni7 Ni 0.43591 0.93575 0.19242 1.00000
  Ni8 Ni 0.93735 0.44238 0.68293 1.00000
Get direct link