Navigation

HEAS Data Platform · Materials Science Database

Pm3Sn8Rh3

Alexandria ALEX

Alex-ID: agm005686997 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Sn8Rh3
Alex-ID
agm005686997
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.38
ų
Cell a
4.4490
Å
Cell b
10.2209
Å
Cell c
10.2925
Å
α angle
49.66
°
β angle
77.52
°
γ angle
77.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sn8Rh3
Pm
3.00 · 21.4%
Sn
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.5469
eV/atom
Corrected total energy
-75.9859
eV
Raw total energy
-75.9859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
7.2881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

Pm2Sn5Rh3 Pm3Sn13Rh4 PmSn2

Computed at

2023-06-29 13:24:58.228572

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: agm005686997).

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 agm005686997
data_agm005686997
_cell_length_a     4.44899
_cell_length_b     10.22086
_cell_length_c     10.29255
_cell_angle_alpha  49.65518
_cell_angle_beta   77.51836
_cell_angle_gamma  77.42939
_cell_volume       346.37738
_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 0.24560 0.80944 0.69935 1.00000
  Pm2 Pm 0.75440 0.19056 0.30065 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.12604 0.22739 0.52054 1.00000
  Sn2 Sn 0.87396 0.77261 0.47946 1.00000
  Sn3 Sn 0.81265 0.49853 0.87618 1.00000
  Sn4 Sn 0.18735 0.50147 0.12382 1.00000
  Sn5 Sn 0.53486 0.63659 0.29369 1.00000
  Sn6 Sn 0.46514 0.36341 0.70631 1.00000
  Sn7 Sn 0.37978 0.99073 0.24972 1.00000
  Sn8 Sn 0.62022 0.00927 0.75028 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.65743 0.67926 0.00588 1.00000
  Rh3 Rh 0.34257 0.32074 0.99412 1.00000
Get direct link