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Pr5ErSb5

Alexandria ALEX

Alex-ID: agm003674063 · Space group: C2/m (#12)

Basic Information

Formula
Pr5ErSb5
Alex-ID
agm003674063
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.22
ų
Cell a
6.3551
Å
Cell b
7.7695
Å
Cell c
8.9552
Å
α angle
107.00
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ErSb5
Pr
5.00 · 45.5%
Er
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.9832
eV/atom
Corrected total energy
-59.9097
eV
Raw total energy
-59.9097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6406
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Er5Sb3 Pr4Sb3 PrSb

Computed at

2022-04-09 16:30:56.942845

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: agm003674063).

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 agm003674063
data_agm003674063
_cell_length_a     6.35505
_cell_length_b     7.76950
_cell_length_c     8.95518
_cell_angle_alpha  107.00476
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14043
_cell_volume       382.21562
_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 0.67187 0.34374 0.33202 1.00000
  Pr2 Pr 0.66464 0.32928 0.83179 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.33536 0.67072 0.16821 1.00000
  Pr5 Pr 0.32813 0.65626 0.66798 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83596 0.67192 0.16248 1.00000
  Sb2 Sb 0.83650 0.67299 0.67199 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.16350 0.32701 0.32801 1.00000
  Sb5 Sb 0.16404 0.32808 0.83752 1.00000
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