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Ca2Pr12Sm5

Alexandria ALEX

Alex-ID: agm005672518 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pr12Sm5
Alex-ID
agm005672518
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
688.76
ų
Cell a
11.9331
Å
Cell b
8.9373
Å
Cell c
9.6523
Å
α angle
70.94
°
β angle
90.00
°
γ angle
131.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr12Sm5
Ca
2.00 · 10.5%
Pr
12.00 · 63.2%
Sm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.1222
eV/atom
Corrected total energy
-82.7063
eV
Raw total energy
-82.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6756
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

PrSm4 Ca Pr

Computed at

2023-06-23 04:01:46.984328

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: agm005672518).

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 agm005672518
data_agm005672518
_cell_length_a     11.93311
_cell_length_b     8.93729
_cell_length_c     9.65231
_cell_angle_alpha  70.94023
_cell_angle_beta   90.00000
_cell_angle_gamma  131.88226
_cell_volume       688.76288
_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 0.72962 1.00000 0.00000 1.00000
  Ca2 Ca 0.27038 0.00000 1.00000 1.00000
  Pr1 Pr 0.11971 0.23942 0.06157 1.00000
  Pr2 Pr 0.05013 0.60762 0.80306 1.00000
  Pr3 Pr 0.55748 0.60762 0.80306 1.00000
  Pr4 Pr 0.16937 0.78378 0.42231 1.00000
  Pr5 Pr 0.61441 0.78378 0.42231 1.00000
  Pr6 Pr 0.42227 0.84454 0.78183 1.00000
  Pr7 Pr 0.57773 0.15546 0.21817 1.00000
  Pr8 Pr 0.83063 0.21622 0.57769 1.00000
  Pr9 Pr 0.38559 0.21622 0.57769 1.00000
  Pr10 Pr 0.94987 0.39238 0.19694 1.00000
  Pr11 Pr 0.44252 0.39238 0.19694 1.00000
  Pr12 Pr 0.88029 0.76058 0.93843 1.00000
  Sm1 Sm 0.19516 0.39032 0.66441 1.00000
  Sm2 Sm 0.30921 0.61842 0.23568 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69079 0.38158 0.76432 1.00000
  Sm5 Sm 0.80484 0.60968 0.33559 1.00000
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