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PmSm3Rh

Alexandria ALEX

Alex-ID: agm005750468 · Space group: Cm (#8)

Basic Information

Formula
PmSm3Rh
Alex-ID
agm005750468
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
298.11
ų
Cell a
3.8522
Å
Cell b
6.3978
Å
Cell c
12.8334
Å
α angle
86.10
°
β angle
81.37
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3Rh
Pm
2.00 · 20.0%
Sm
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.3299
eV/atom
Corrected total energy
-55.8443
eV
Raw total energy
-55.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
11.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_389_spg8

Decomposition

Sm3Rh Pm

Computed at

2023-07-05 15:10:55.507797

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: agm005750468).

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 agm005750468
data_agm005750468
_cell_length_a     3.85221
_cell_length_b     6.39780
_cell_length_c     12.83336
_cell_angle_alpha  86.10316
_cell_angle_beta   81.36810
_cell_angle_gamma  72.47888
_cell_volume       298.10904
_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 0.11305 0.49278 0.28112 1.00000
  Pm2 Pm 0.22081 0.55759 0.00079 1.00000
  Sm1 Sm 0.44092 0.96362 0.15453 1.00000
  Sm2 Sm 0.77087 0.70478 0.75348 1.00000
  Sm3 Sm 0.09868 0.17424 0.62841 1.00000
  Sm4 Sm 0.99097 0.11117 0.90690 1.00000
  Sm5 Sm 0.78148 0.04496 0.39209 1.00000
  Sm6 Sm 0.43060 0.62179 0.51701 1.00000
  Rh1 Rh 0.78094 0.31506 0.12306 1.00000
  Rh2 Rh 0.43246 0.35089 0.78420 1.00000
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