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PaSn2Rh3

Alexandria ALEX

Alex-ID: agm017102732 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaSn2Rh3
Alex-ID
agm017102732
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
225.49
ų
Cell a
4.5644
Å
Cell b
4.5644
Å
Cell c
12.4979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSn2Rh3
Pa
2.00 · 16.7%
Sn
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.6349
eV/atom
Corrected total energy
-86.7365
eV
Raw total energy
-86.7365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0322
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

Pa2SnRh5 Sn2Rh Pa2SnRh2

Computed at

2025-04-15 08:33:46

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: agm017102732).

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 agm017102732
data_agm017102732
_cell_length_a     4.56438
_cell_length_b     4.56438
_cell_length_c     12.49791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.49199
_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
  Pa1 Pa 0.00000 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.00000 0.75000 1.00000
  Sn1 Sn 0.66667 0.33333 0.41288 1.00000
  Sn2 Sn 0.33333 0.66667 0.58712 1.00000
  Sn3 Sn 0.33333 0.66667 0.91288 1.00000
  Sn4 Sn 0.66667 0.33333 0.08712 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66667 0.33333 0.63488 1.00000
  Rh4 Rh 0.33333 0.66667 0.13488 1.00000
  Rh5 Rh 0.66667 0.33333 0.86512 1.00000
  Rh6 Rh 0.33333 0.66667 0.36512 1.00000
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