Navigation

HEAS Data Platform · Materials Science Database

PrY2(ErBi2)3

Alexandria ALEX

Alex-ID: agm030052318 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(ErBi2)3
Alex-ID
agm030052318
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.80
ų
Cell a
7.7859
Å
Cell b
7.7859
Å
Cell c
7.7771
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(ErBi2)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.8608
eV/atom
Corrected total energy
-65.0144
eV
Raw total energy
-65.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1877
eV
DOS at Fermi level
2.2157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Y3ErBi4 YEr3Bi4 PrBi

Computed at

2025-01-25 09:00:06

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: agm030052318).

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 agm030052318
data_agm030052318
_cell_length_a     7.78588
_cell_length_b     7.78588
_cell_length_c     7.77713
_cell_angle_alpha  80.39318
_cell_angle_beta   99.60682
_cell_angle_gamma  59.98389
_cell_volume       384.79881
_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 0.50000 1.00000
  Y1 Y 0.33237 0.33237 0.50000 1.00000
  Y2 Y 0.66763 0.66763 0.50000 1.00000
  Er1 Er 0.16380 0.16380 0.00000 1.00000
  Er2 Er 0.83620 0.83620 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.42504 0.91404 0.75729 1.00000
  Bi2 Bi 0.25486 0.74514 0.24581 1.00000
  Bi3 Bi 0.57496 0.08596 0.24271 1.00000
  Bi4 Bi 0.08596 0.57496 0.75729 1.00000
  Bi5 Bi 0.74514 0.25486 0.75419 1.00000
  Bi6 Bi 0.91404 0.42504 0.24271 1.00000
Get direct link