Navigation

HEAS Data Platform · Materials Science Database

Ca2Pr2Sm

Alexandria ALEX

Alex-ID: agm012183153 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Pr2Sm
Alex-ID
agm012183153
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.95
ų
Cell a
15.7683
Å
Cell b
15.7683
Å
Cell c
15.7683
Å
α angle
13.58
°
β angle
13.58
°
γ angle
13.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Sm
Ca
2.00 · 40.0%
Pr
2.00 · 40.0%
Sm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-18.1783
eV
Raw total energy
-18.1783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9440
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_2225_spg12

Decomposition

PrSm4 Ca Pr

Computed at

2025-04-14 23:58:11

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: agm012183153).

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 agm012183153
data_agm012183153
_cell_length_a     15.76831
_cell_length_b     15.76831
_cell_length_c     15.76831
_cell_angle_alpha  13.57543
_cell_angle_beta   13.57543
_cell_angle_gamma  13.57543
_cell_volume       187.94580
_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 0.20207 0.20207 0.20207 1.00000
  Ca2 Ca 0.79793 0.79793 0.79793 1.00000
  Pr1 Pr 0.60413 0.60413 0.60413 1.00000
  Pr2 Pr 0.39587 0.39587 0.39587 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link