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Ca(PrSm3)2

Alexandria ALEX

Alex-ID: agm005683086 · Space group: P-1 (#2)

Basic Information

Formula
Ca(PrSm3)2
Alex-ID
agm005683086
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
630.37
ų
Cell a
7.3824
Å
Cell b
12.8696
Å
Cell c
11.7646
Å
α angle
133.62
°
β angle
51.17
°
γ angle
115.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrSm3)2
Ca
2.00 · 11.1%
Pr
4.00 · 22.2%
Sm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-79.1780
eV
Raw total energy
-79.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
24.4542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1970_spg2

Decomposition

PrSm4 Ca Pr

Computed at

2023-07-06 16:21:47.923987

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: agm005683086).

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 agm005683086
data_agm005683086
_cell_length_a     7.38241
_cell_length_b     12.86958
_cell_length_c     11.76463
_cell_angle_alpha  133.61842
_cell_angle_beta   51.17159
_cell_angle_gamma  115.49003
_cell_volume       630.37443
_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 0.37874 0.14574 0.97968 1.00000
  Ca2 Ca 0.62126 0.85426 0.02032 1.00000
  Pr1 Pr 0.45496 0.51611 0.68204 1.00000
  Pr2 Pr 0.92344 0.33368 0.82990 1.00000
  Pr3 Pr 0.54504 0.48389 0.31796 1.00000
  Pr4 Pr 0.07656 0.66632 0.17010 1.00000
  Sm1 Sm 0.21710 0.81192 0.63940 1.00000
  Sm2 Sm 0.04480 0.48358 0.31699 1.00000
  Sm3 Sm 0.78290 0.18808 0.36060 1.00000
  Sm4 Sm 0.95520 0.51642 0.68301 1.00000
  Sm5 Sm 0.75735 0.99709 0.48810 1.00000
  Sm6 Sm 0.58294 0.66458 0.16753 1.00000
  Sm7 Sm 0.24265 0.00291 0.51190 1.00000
  Sm8 Sm 0.41706 0.33542 0.83247 1.00000
  Sm9 Sm 0.11496 0.84930 0.01948 1.00000
  Sm10 Sm 0.28054 0.18446 0.35569 1.00000
  Sm11 Sm 0.88504 0.15070 0.98052 1.00000
  Sm12 Sm 0.71946 0.81554 0.64431 1.00000
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