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Pm6Sn3Rh2

Alexandria ALEX

Alex-ID: agm003347950 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm6Sn3Rh2
Alex-ID
agm003347950
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
341.18
ų
Cell a
4.9648
Å
Cell b
4.9648
Å
Cell c
14.2795
Å
α angle
100.01
°
β angle
100.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Sn3Rh2
Pm
6.00 · 54.5%
Sn
3.00 · 27.3%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
-0.4585
eV/atom
Corrected total energy
-60.2588
eV
Raw total energy
-60.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.7276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

Pm3Rh2 Pm3Sn2Rh Pm5Sn2Rh

Computed at

2022-02-02 19:14:30.699478

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: agm003347950).

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 agm003347950
data_agm003347950
_cell_length_a     4.96485
_cell_length_b     4.96485
_cell_length_c     14.27952
_cell_angle_alpha  100.01146
_cell_angle_beta   100.01146
_cell_angle_gamma  90.00000
_cell_volume       341.18285
_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 0.07747 0.57747 0.15493 1.00000
  Pm2 Pm 0.57747 0.07747 0.15493 1.00000
  Pm3 Pm 0.92253 0.42253 0.84507 1.00000
  Pm4 Pm 0.42253 0.92253 0.84507 1.00000
  Pm5 Pm 0.71603 0.71603 0.43207 1.00000
  Pm6 Pm 0.28397 0.28397 0.56793 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.83144 0.83144 0.66288 1.00000
  Sn3 Sn 0.16856 0.16856 0.33712 1.00000
  Rh1 Rh 0.38098 0.38098 0.76196 1.00000
  Rh2 Rh 0.61902 0.61902 0.23804 1.00000
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