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CaPr3Sc2

Alexandria ALEX

Alex-ID: agm035328587 · Space group: Cmmm (#65)

Basic Information

Formula
CaPr3Sc2
Alex-ID
agm035328587
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
389.94
ų
Cell a
8.2225
Å
Cell b
8.2225
Å
Cell c
9.6163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Sc2
Ca
2.00 · 16.7%
Pr
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-57.0585
eV
Raw total energy
-57.0585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
17.4164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

Ca Pr Sc

Computed at

2025-04-13 13:38:28

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: agm035328587).

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 agm035328587
data_agm035328587
_cell_length_a     8.22247
_cell_length_b     8.22247
_cell_length_c     9.61626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14638
_cell_volume       389.94019
_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
  Ca1 Ca 0.33769 0.66231 0.50000 1.00000
  Ca2 Ca 0.66231 0.33769 0.50000 1.00000
  Pr1 Pr 0.83649 0.16351 0.22896 1.00000
  Pr2 Pr 0.50000 0.50000 0.76403 1.00000
  Pr3 Pr 0.16351 0.83649 0.77104 1.00000
  Pr4 Pr 0.83649 0.16351 0.77104 1.00000
  Pr5 Pr 0.16351 0.83649 0.22896 1.00000
  Pr6 Pr 0.50000 0.50000 0.23597 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33363 0.66637 0.00000 1.00000
  Sc4 Sc 0.66637 0.33363 0.00000 1.00000
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