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PaSnRh

Alexandria ALEX

Alex-ID: agm005673988 · Space group: Pmma (#51)

Basic Information

Formula
PaSnRh
Alex-ID
agm005673988
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
390.07
ų
Cell a
3.8669
Å
Cell b
7.4436
Å
Cell c
13.5517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSnRh
Pa
6.00 · 33.3%
Sn
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.6434
eV/atom
Corrected total energy
-136.6985
eV
Raw total energy
-136.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
19.4832
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

Sn2Rh Pa2SnRh2 PaSn3

Computed at

2023-06-18 09:05:51.954937

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: agm005673988).

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 agm005673988
data_agm005673988
_cell_length_a     3.86694
_cell_length_b     7.44360
_cell_length_c     13.55173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.07213
_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 0.22881 0.95339 1.00000
  Pa2 Pa 0.00000 0.77119 0.04661 1.00000
  Pa3 Pa 0.00000 0.22881 0.54661 1.00000
  Pa4 Pa 0.00000 0.77119 0.45339 1.00000
  Pa5 Pa 0.00000 0.16019 0.25000 1.00000
  Pa6 Pa 0.00000 0.83981 0.75000 1.00000
  Sn1 Sn 0.50000 0.44404 0.11848 1.00000
  Sn2 Sn 0.50000 0.55596 0.88152 1.00000
  Sn3 Sn 0.50000 0.44404 0.38152 1.00000
  Sn4 Sn 0.50000 0.55596 0.61848 1.00000
  Sn5 Sn 0.50000 0.81215 0.25000 1.00000
  Sn6 Sn 0.50000 0.18785 0.75000 1.00000
  Rh1 Rh 0.50000 0.07169 0.09767 1.00000
  Rh2 Rh 0.50000 0.92831 0.90233 1.00000
  Rh3 Rh 0.50000 0.07169 0.40233 1.00000
  Rh4 Rh 0.50000 0.92831 0.59767 1.00000
  Rh5 Rh 0.00000 0.55249 0.25000 1.00000
  Rh6 Rh 0.00000 0.44751 0.75000 1.00000
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