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CaPr2SmIn2

Alexandria ALEX

Alex-ID: agm050948818 · Space group: Pmma (#51)

Basic Information

Formula
CaPr2SmIn2
Alex-ID
agm050948818
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
372.52
ų
Cell a
5.5266
Å
Cell b
6.9535
Å
Cell c
9.6937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2SmIn2
Ca
2.00 · 16.7%
Pr
4.00 · 33.3%
Sm
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3675
eV/atom
Corrected total energy
-48.0759
eV
Raw total energy
-48.0759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.7501
Total magnetisation
0.9670
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Pr2SmIn3 Sm2In Pr5SmIn2 CaPrIn

Computed at

2025-01-20 13:31:44

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: agm050948818).

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 agm050948818
data_agm050948818
_cell_length_a     5.52658
_cell_length_b     6.95345
_cell_length_c     9.69373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.51873
_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 0.00000 0.00782 0.99923 1.00000
  Ca2 Ca 0.00000 0.50782 0.00077 1.00000
  Pr1 Pr 0.50000 0.00738 0.50063 1.00000
  Pr2 Pr 0.00000 0.25655 0.33286 1.00000
  Pr3 Pr 0.50000 0.50738 0.49937 1.00000
  Pr4 Pr 0.00000 0.75655 0.66714 1.00000
  Sm1 Sm 0.50000 0.25845 0.83421 1.00000
  Sm2 Sm 0.50000 0.75845 0.16579 1.00000
  In1 In 0.00000 0.25721 0.66940 1.00000
  In2 In 0.50000 0.25794 0.16152 1.00000
  In3 In 0.00000 0.75721 0.33060 1.00000
  In4 In 0.50000 0.75794 0.83848 1.00000
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