Navigation

HEAS Data Platform · Materials Science Database

Pm3(Sn2Rh)2

Alexandria ALEX

Alex-ID: agm005605217 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Sn2Rh)2
Alex-ID
agm005605217
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.29
ų
Cell a
4.7557
Å
Cell b
6.1233
Å
Cell c
8.8435
Å
α angle
70.93
°
β angle
74.40
°
γ angle
67.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Sn2Rh)2
Pm
3.00 · 33.3%
Sn
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.7080
eV/atom
Corrected total energy
-51.3376
eV
Raw total energy
-51.3376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PmSn2Rh PmSn PmSnRh

Computed at

2023-06-28 01:58:09.348574

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: agm005605217).

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 agm005605217
data_agm005605217
_cell_length_a     4.75571
_cell_length_b     6.12333
_cell_length_c     8.84351
_cell_angle_alpha  70.93052
_cell_angle_beta   74.40229
_cell_angle_gamma  67.14954
_cell_volume       221.29480
_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 0.31988 0.73274 0.62750 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.68012 0.26726 0.37250 1.00000
  Sn1 Sn 0.28051 0.36012 0.07886 1.00000
  Sn2 Sn 0.71949 0.63988 0.92114 1.00000
  Sn3 Sn 0.02031 0.31044 0.64895 1.00000
  Sn4 Sn 0.97969 0.68956 0.35105 1.00000
  Rh1 Rh 0.41072 0.90565 0.27292 1.00000
  Rh2 Rh 0.58928 0.09435 0.72708 1.00000
Get direct link