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Ca2Pr2SmRh2

Alexandria ALEX

Alex-ID: agm024498131 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pr2SmRh2
Alex-ID
agm024498131
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.00
ų
Cell a
6.5892
Å
Cell b
6.5892
Å
Cell c
9.8931
Å
α angle
67.14
°
β angle
112.86
°
γ angle
145.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2SmRh2
Ca
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-35.6075
eV
Raw total energy
-35.6075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_554_spg2

Decomposition

Ca3(PrRh)2 Ca5Rh Pr7Rh3 Sm5Rh3

Computed at

2025-06-07 17:06:33

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: agm024498131).

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 agm024498131
data_agm024498131
_cell_length_a     6.58924
_cell_length_b     6.58924
_cell_length_c     9.89306
_cell_angle_alpha  67.14332
_cell_angle_beta   112.85668
_cell_angle_gamma  145.72738
_cell_volume       221.00264
_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 0.90828 0.09172 0.61211 1.00000
  Ca2 Ca 0.09172 0.90828 0.38789 1.00000
  Pr1 Pr 0.23355 0.76645 0.82781 1.00000
  Pr2 Pr 0.76645 0.23355 0.17219 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.42382 0.57618 0.15396 1.00000
  Rh2 Rh 0.57618 0.42382 0.84604 1.00000
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