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Pm3SnRh4

Alexandria ALEX

Alex-ID: agm003562007 · Space group: Immm (#71)

Basic Information

Formula
Pm3SnRh4
Alex-ID
agm003562007
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.07
ų
Cell a
3.9680
Å
Cell b
6.0534
Å
Cell c
8.5878
Å
α angle
110.64
°
β angle
103.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SnRh4
Pm
3.00 · 37.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.5796
eV/atom
Corrected total energy
-52.2971
eV
Raw total energy
-52.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_206_spg44

Decomposition

Pm2SnRh2 PmRh2

Computed at

2022-03-22 23:57:08.569497

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: agm003562007).

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 agm003562007
data_agm003562007
_cell_length_a     3.96797
_cell_length_b     6.05338
_cell_length_c     8.58784
_cell_angle_alpha  110.63658
_cell_angle_beta   103.35729
_cell_angle_gamma  90.00000
_cell_volume       187.06647
_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
  Pm1 Pm 0.19600 0.19600 0.39199 1.00000
  Pm2 Pm 0.80400 0.80400 0.60801 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37653 0.59170 0.75306 1.00000
  Rh2 Rh 0.62347 0.40830 0.24694 1.00000
  Rh3 Rh 0.62347 0.83864 0.24694 1.00000
  Rh4 Rh 0.37653 0.16136 0.75306 1.00000
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