Navigation

HEAS Data Platform · Materials Science Database

PrY4Er3

Alexandria ALEX

Alex-ID: agm005907932 · Space group: Pmmm (#47)

Basic Information

Formula
PrY4Er3
Alex-ID
agm005907932
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
256.17
ų
Cell a
3.5718
Å
Cell b
10.6871
Å
Cell c
7.9689
Å
α angle
81.38
°
β angle
63.32
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY4Er3
Pr
1.00 · 12.5%
Y
4.00 · 50.0%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-44.1154
eV
Raw total energy
-44.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
12.0155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1210_spg47

Decomposition

YEr5 Y5Er PrY2

Computed at

2023-10-08 16:11:21.250428

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: agm005907932).

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 agm005907932
data_agm005907932
_cell_length_a     3.57175
_cell_length_b     10.68715
_cell_length_c     7.96890
_cell_angle_alpha  81.37654
_cell_angle_beta   63.32164
_cell_angle_gamma  70.47440
_cell_volume       256.17354
_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 0.49998 0.50012 0.99997 1.00000
  Y1 Y 0.00026 0.75280 0.74770 1.00000
  Y2 Y 0.49471 0.75282 0.25225 1.00000
  Y3 Y 0.99963 0.24744 0.25226 1.00000
  Y4 Y 0.50527 0.24738 0.74767 1.00000
  Er1 Er 0.50007 0.00008 0.49991 1.00000
  Er2 Er 0.99985 0.00012 0.00006 1.00000
  Er3 Er 0.99989 0.50017 0.49995 1.00000
Get direct link