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Pm2MgSn2Rh5

Alexandria ALEX

Alex-ID: agm005137587 · Space group: P4/mbm (#127)

Basic Information

Formula
Pm2MgSn2Rh5
Alex-ID
agm005137587
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
393.03
ų
Cell a
3.6966
Å
Cell b
10.3111
Å
Cell c
10.3111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MgSn2Rh5
Pm
4.00 · 20.0%
Mg
2.00 · 10.0%
Sn
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-0.5188
eV/atom
Corrected total energy
-122.0942
eV
Raw total energy
-122.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

PmSnRh MgSnRh2 PmRh2

Computed at

2022-07-15 00:23:03.200896

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: agm005137587).

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 agm005137587
data_agm005137587
_cell_length_a     3.69665
_cell_length_b     10.31114
_cell_length_c     10.31114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.02590
_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 0.00000 0.67034 0.17034 1.00000
  Pm2 Pm 0.00000 0.32966 0.82966 1.00000
  Pm3 Pm 0.00000 0.17034 0.32966 1.00000
  Pm4 Pm 0.00000 0.82966 0.67034 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.12892 0.62892 1.00000
  Sn2 Sn 0.00000 0.87108 0.37108 1.00000
  Sn3 Sn 0.00000 0.62892 0.87108 1.00000
  Sn4 Sn 0.00000 0.37108 0.12892 1.00000
  Rh1 Rh 0.50000 0.20164 0.05789 1.00000
  Rh2 Rh 0.50000 0.79836 0.94211 1.00000
  Rh3 Rh 0.50000 0.05789 0.79836 1.00000
  Rh4 Rh 0.50000 0.70164 0.44211 1.00000
  Rh5 Rh 0.50000 0.94211 0.20164 1.00000
  Rh6 Rh 0.50000 0.29836 0.55789 1.00000
  Rh7 Rh 0.50000 0.55789 0.70164 1.00000
  Rh8 Rh 0.50000 0.44211 0.29836 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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