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Pr7(ScCd)2

Alexandria ALEX

Alex-ID: agm003322981 · Space group: Cmmm (#65)

Basic Information

Formula
Pr7(ScCd)2
Alex-ID
agm003322981
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
371.50
ų
Cell a
6.8228
Å
Cell b
9.2919
Å
Cell c
6.8228
Å
α angle
90.01
°
β angle
120.81
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7(ScCd)2
Pr
7.00 · 63.6%
Sc
2.00 · 18.2%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.1973
eV/atom
Corrected total energy
-45.8278
eV
Raw total energy
-45.8278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_245_spg65

Decomposition

Pr Sc PrCd

Computed at

2022-01-26 14:53:14.196645

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: agm003322981).

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 agm003322981
data_agm003322981
_cell_length_a     6.82280
_cell_length_b     9.29190
_cell_length_c     6.82280
_cell_angle_alpha  90.00557
_cell_angle_beta   120.80946
_cell_angle_gamma  89.99443
_cell_volume       371.50144
_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 0.99979 0.31210 0.50034 1.00000
  Pr2 Pr 0.50034 0.68790 0.99979 1.00000
  Pr3 Pr 0.00021 0.68790 0.49966 1.00000
  Pr4 Pr 0.49966 0.31210 0.00021 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.50023 0.78838 0.49977 1.00000
  Pr7 Pr 0.49977 0.21162 0.50023 1.00000
  Sc1 Sc 0.72127 0.99998 0.27873 1.00000
  Sc2 Sc 0.27873 0.00002 0.72127 1.00000
  Cd1 Cd 0.78905 0.50000 0.78905 1.00000
  Cd2 Cd 0.21095 0.50000 0.21095 1.00000
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