Navigation

HEAS Data Platform · Materials Science Database

Pr3(YEr4)2

Alexandria ALEX

Alex-ID: agm005604128 · Space group: P2/m (#10)

Basic Information

Formula
Pr3(YEr4)2
Alex-ID
agm005604128
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
424.22
ų
Cell a
5.9772
Å
Cell b
6.4288
Å
Cell c
12.8048
Å
α angle
59.96
°
β angle
87.43
°
γ angle
84.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(YEr4)2
Pr
3.00 · 23.1%
Y
2.00 · 15.4%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.1530
eV/atom
Corrected total energy
-61.7914
eV
Raw total energy
-61.7914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4356
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B3C8_540_spg10

Decomposition

YEr5 Pr PrY2

Computed at

2023-06-16 18:11:36.929142

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: agm005604128).

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 agm005604128
data_agm005604128
_cell_length_a     5.97719
_cell_length_b     6.42876
_cell_length_c     12.80479
_cell_angle_alpha  59.95818
_cell_angle_beta   87.42652
_cell_angle_gamma  84.86008
_cell_volume       424.22322
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.37190 0.27041 0.99931 1.00000
  Pr3 Pr 0.62810 0.72959 0.00069 1.00000
  Y1 Y 0.75427 0.82738 0.50005 1.00000
  Y2 Y 0.24573 0.17262 0.49995 1.00000
  Er1 Er 0.23441 0.44811 0.20213 1.00000
  Er2 Er 0.76559 0.55189 0.79787 1.00000
  Er3 Er 0.25288 0.82301 0.33158 1.00000
  Er4 Er 0.74712 0.17699 0.66842 1.00000
  Er5 Er 0.23713 0.85461 0.79759 1.00000
  Er6 Er 0.25392 0.48841 0.66759 1.00000
  Er7 Er 0.74608 0.51159 0.33241 1.00000
  Er8 Er 0.76287 0.14539 0.20241 1.00000
Get direct link