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Pr3CdSb2

Alexandria ALEX

Alex-ID: agm003417751 · Space group: Immm (#71)

Basic Information

Formula
Pr3CdSb2
Alex-ID
agm003417751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.34
ų
Cell a
6.4139
Å
Cell b
9.1012
Å
Cell c
7.9350
Å
α angle
106.66
°
β angle
113.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CdSb2
Pr
6.00 · 50.0%
Cd
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.7873
eV/atom
Corrected total energy
-56.4877
eV
Raw total energy
-56.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6144
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Pr4Sb3 PrCd2 PrSb

Computed at

2022-02-12 19:07:04.613963

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: agm003417751).

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 agm003417751
data_agm003417751
_cell_length_a     6.41390
_cell_length_b     9.10116
_cell_length_c     7.93501
_cell_angle_alpha  106.65681
_cell_angle_beta   113.83799
_cell_angle_gamma  90.00000
_cell_volume       402.34258
_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 0.49968 0.25000 0.00000 1.00000
  Pr2 Pr 0.50032 0.75000 1.00000 1.00000
  Pr3 Pr 0.18022 0.08999 0.36009 1.00000
  Pr4 Pr 0.82013 0.41001 0.63991 1.00000
  Pr5 Pr 0.17987 0.58999 0.36009 1.00000
  Pr6 Pr 0.81978 0.91001 0.63991 1.00000
  Cd1 Cd 0.00041 0.75000 0.00000 1.00000
  Cd2 Cd 0.99959 0.25000 1.00000 1.00000
  Sb1 Sb 0.66287 0.58169 0.32610 1.00000
  Sb2 Sb 0.66323 0.08169 0.32610 1.00000
  Sb3 Sb 0.33677 0.91831 0.67390 1.00000
  Sb4 Sb 0.33713 0.41831 0.67390 1.00000
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