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Pr3Y2ErSb6

Alexandria ALEX

Alex-ID: agm040206398 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Y2ErSb6
Alex-ID
agm040206398
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.60
ų
Cell a
9.9835
Å
Cell b
9.9835
Å
Cell c
8.9350
Å
α angle
77.19
°
β angle
102.81
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y2ErSb6
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Er
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.1625
eV/atom
Corrected total energy
-70.5246
eV
Raw total energy
-70.5246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.5813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Y3ErSb4 YEr3Sb4 PrSb

Computed at

2025-01-19 11:58:47

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: agm040206398).

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 agm040206398
data_agm040206398
_cell_length_a     9.98351
_cell_length_b     9.98351
_cell_length_c     8.93498
_cell_angle_alpha  77.19156
_cell_angle_beta   102.80844
_cell_angle_gamma  154.11458
_cell_volume       378.59871
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83302 0.16698 0.16633 1.00000
  Pr3 Pr 0.16698 0.83302 0.83367 1.00000
  Y1 Y 0.83348 0.16652 0.66658 1.00000
  Y2 Y 0.16652 0.83348 0.33342 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33649 0.66351 0.91115 1.00000
  Sb2 Sb 0.66902 0.33098 0.57777 1.00000
  Sb3 Sb 0.66351 0.33649 0.08885 1.00000
  Sb4 Sb 0.00217 0.99783 0.24218 1.00000
  Sb5 Sb 0.99783 0.00217 0.75782 1.00000
  Sb6 Sb 0.33098 0.66902 0.42223 1.00000
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