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Sr2Pr2Cd3

Alexandria ALEX

Alex-ID: agm011368076 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Pr2Cd3
Alex-ID
agm011368076
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.24
ų
Cell a
14.8110
Å
Cell b
14.8110
Å
Cell c
14.8110
Å
α angle
164.63
°
β angle
164.63
°
γ angle
21.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2Cd3
Sr
2.00 · 28.6%
Pr
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-17.6099
eV
Raw total energy
-17.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
5.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Sr3Cd2 SrPr2Cd3 Pr

Computed at

2024-09-04 10:57:59.646238

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: agm011368076).

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 agm011368076
data_agm011368076
_cell_length_a     14.81096
_cell_length_b     14.81096
_cell_length_c     14.81096
_cell_angle_alpha  164.62908
_cell_angle_beta   164.62908
_cell_angle_gamma  21.80397
_cell_volume       228.23814
_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
  Sr1 Sr 0.42865 0.42865 0.00000 1.00000
  Sr2 Sr 0.57135 0.57135 0.00000 1.00000
  Pr1 Pr 0.29102 0.29102 0.00000 1.00000
  Pr2 Pr 0.70898 0.70898 0.00000 1.00000
  Cd1 Cd 0.14693 0.14693 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.85307 0.85307 0.00000 1.00000
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