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CaPrSm3

Alexandria ALEX

Alex-ID: agm003723971 · Space group: R-3 (#148)

Basic Information

Formula
CaPrSm3
Alex-ID
agm003723971
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
394.61
ų
Cell a
6.1697
Å
Cell b
6.1697
Å
Cell c
12.4890
Å
α angle
75.70
°
β angle
75.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrSm3
Ca
2.00 · 20.0%
Pr
2.00 · 20.0%
Sm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3689
eV/atom
Formation energy
0.3659
eV/atom
Corrected total energy
-38.2537
eV
Raw total energy
-38.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1163_spg148

Decomposition

PrSm4 Ca Pr

Computed at

2022-05-04 07:32:21.085907

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: agm003723971).

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 agm003723971
data_agm003723971
_cell_length_a     6.16975
_cell_length_b     6.16975
_cell_length_c     12.48905
_cell_angle_alpha  75.69956
_cell_angle_beta   75.69956
_cell_angle_gamma  60.00000
_cell_volume       394.61184
_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 0.33381 0.33381 0.99857 1.00000
  Ca2 Ca 0.66613 0.66613 0.00161 1.00000
  Pr1 Pr 0.16637 0.16637 0.50090 1.00000
  Pr2 Pr 0.83363 0.83363 0.49910 1.00000
  Sm1 Sm 0.08805 0.41723 0.74170 1.00000
  Sm2 Sm 0.75302 0.08805 0.74170 1.00000
  Sm3 Sm 0.58277 0.24698 0.25830 1.00000
  Sm4 Sm 0.24698 0.91195 0.25830 1.00000
  Sm5 Sm 0.91195 0.58277 0.25830 1.00000
  Sm6 Sm 0.41723 0.75302 0.74170 1.00000
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