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PrY(ErSb2)2

Alexandria ALEX

Alex-ID: agm030130217 · Space group: Imma (#74)

Basic Information

Formula
PrY(ErSb2)2
Alex-ID
agm030130217
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
487.29
ų
Cell a
8.8332
Å
Cell b
8.8332
Å
Cell c
8.8332
Å
α angle
120.04
°
β angle
119.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY(ErSb2)2
Pr
2.00 · 12.5%
Y
2.00 · 12.5%
Er
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.1282
eV/atom
Corrected total energy
-91.7759
eV
Raw total energy
-91.7759
eV

Electronic Structure

Indirect band gap
0.0047
eV
Direct band gap
0.0096
eV
DOS at Fermi level
2.5700
Total magnetisation
-0.0065
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Y3ErSb4 YEr3Sb4 PrSb

Computed at

2025-03-01 00:45:24

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: agm030130217).

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 agm030130217
data_agm030130217
_cell_length_a     8.83321
_cell_length_b     8.83321
_cell_length_c     8.83321
_cell_angle_alpha  120.04065
_cell_angle_beta   119.97452
_cell_angle_gamma  89.98687
_cell_volume       487.29300
_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 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24746 0.74555 0.50191 1.00000
  Sb2 Sb 0.74364 0.74555 0.99809 1.00000
  Sb3 Sb 0.25636 0.25445 0.00191 1.00000
  Sb4 Sb 0.75254 0.25445 0.49809 1.00000
  Sb5 Sb 0.25094 0.25984 0.50890 1.00000
  Sb6 Sb 0.25094 0.74205 0.99110 1.00000
  Sb7 Sb 0.74906 0.25795 0.00890 1.00000
  Sb8 Sb 0.74906 0.74016 0.49110 1.00000
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