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Pm2Sm5Rh4

Alexandria ALEX

Alex-ID: agm003363554 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm5Rh4
Alex-ID
agm003363554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.99
ų
Cell a
3.6936
Å
Cell b
6.9528
Å
Cell c
12.3465
Å
α angle
86.75
°
β angle
98.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm5Rh4
Pm
2.00 · 18.2%
Sm
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2646
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-66.5157
eV
Raw total energy
-66.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_156_spg12

Decomposition

Pm7Rh3 Pm5Rh3 Sm5Rh3

Computed at

2022-02-05 13:50:23.271751

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: agm003363554).

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 agm003363554
data_agm003363554
_cell_length_a     3.69360
_cell_length_b     6.95282
_cell_length_c     12.34649
_cell_angle_alpha  86.75133
_cell_angle_beta   98.60265
_cell_angle_gamma  90.00000
_cell_volume       312.98695
_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 0.91439 0.64946 0.82878 1.00000
  Pm2 Pm 0.08561 0.35054 0.17122 1.00000
  Sm1 Sm 0.13380 0.82211 0.26760 1.00000
  Sm2 Sm 0.86620 0.17789 0.73240 1.00000
  Sm3 Sm 0.23126 0.28242 0.46251 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.76874 0.71758 0.53749 1.00000
  Rh1 Rh 0.66859 0.52107 0.33718 1.00000
  Rh2 Rh 0.02721 0.70244 0.05442 1.00000
  Rh3 Rh 0.33141 0.47893 0.66282 1.00000
  Rh4 Rh 0.97279 0.29756 0.94558 1.00000
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