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Ba2Sm(PRh)2

Alexandria ALEX

Alex-ID: agm024797017 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Sm(PRh)2
Alex-ID
agm024797017
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.69
ų
Cell a
13.0301
Å
Cell b
13.0301
Å
Cell c
13.0301
Å
α angle
18.41
°
β angle
18.41
°
γ angle
18.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm(PRh)2
Ba
2.00 · 28.6%
Sm
1.00 · 14.3%
P
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.9131
eV/atom
Corrected total energy
-40.4834
eV
Raw total energy
-40.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9443
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

Ba3P2 SmPRh BaPRh SmRh2

Computed at

2025-05-26 01:04:30

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: agm024797017).

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 agm024797017
data_agm024797017
_cell_length_a     13.03011
_cell_length_b     13.03011
_cell_length_c     13.03011
_cell_angle_alpha  18.40762
_cell_angle_beta   18.40762
_cell_angle_gamma  18.40762
_cell_volume       192.68586
_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
  Ba1 Ba 0.89211 0.89211 0.89211 1.00000
  Ba2 Ba 0.10789 0.10789 0.10789 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.28437 0.28437 0.28437 1.00000
  P2 P 0.71563 0.71563 0.71563 1.00000
  Rh1 Rh 0.38681 0.38681 0.38681 1.00000
  Rh2 Rh 0.61319 0.61319 0.61319 1.00000
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