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PrEr2Sb3

Alexandria ALEX

Alex-ID: agm017617841 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PrEr2Sb3
Alex-ID
agm017617841
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
734.31
ų
Cell a
6.2611
Å
Cell b
8.8189
Å
Cell c
13.2989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2Sb3
Pr
4.00 · 16.7%
Er
8.00 · 33.3%
Sb
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.1092
eV/atom
Corrected total energy
-131.7275
eV
Raw total energy
-131.7275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
3.0401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

ErSb PrSb

Computed at

2025-04-15 08:55:22

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: agm017617841).

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 agm017617841
data_agm017617841
_cell_length_a     6.26109
_cell_length_b     8.81894
_cell_length_c     13.29886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       734.31253
_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 0.75000 0.87309 0.08000 1.00000
  Pr2 Pr 0.75000 0.37309 0.42000 1.00000
  Pr3 Pr 0.25000 0.62691 0.58000 1.00000
  Pr4 Pr 0.25000 0.12691 0.92000 1.00000
  Er1 Er 0.75000 0.87474 0.75441 1.00000
  Er2 Er 0.75000 0.37474 0.74559 1.00000
  Er3 Er 0.75000 0.87620 0.41516 1.00000
  Er4 Er 0.75000 0.37620 0.08484 1.00000
  Er5 Er 0.25000 0.62380 0.91516 1.00000
  Er6 Er 0.25000 0.12380 0.58484 1.00000
  Er7 Er 0.25000 0.62526 0.25441 1.00000
  Er8 Er 0.25000 0.12526 0.24559 1.00000
  Sb1 Sb 0.75000 0.63368 0.58645 1.00000
  Sb2 Sb 0.75000 0.13368 0.91355 1.00000
  Sb3 Sb 0.75000 0.61618 0.91258 1.00000
  Sb4 Sb 0.75000 0.11618 0.58742 1.00000
  Sb5 Sb 0.75000 0.62491 0.25106 1.00000
  Sb6 Sb 0.75000 0.12491 0.24894 1.00000
  Sb7 Sb 0.25000 0.87509 0.75106 1.00000
  Sb8 Sb 0.25000 0.37509 0.74894 1.00000
  Sb9 Sb 0.25000 0.88382 0.41258 1.00000
  Sb10 Sb 0.25000 0.38382 0.08742 1.00000
  Sb11 Sb 0.25000 0.86632 0.08645 1.00000
  Sb12 Sb 0.25000 0.36632 0.41355 1.00000
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