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PmSmRh

Alexandria ALEX

Alex-ID: agm013376763 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmSmRh
Alex-ID
agm013376763
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.84
ų
Cell a
7.1888
Å
Cell b
7.1888
Å
Cell c
6.0504
Å
α angle
78.33
°
β angle
78.33
°
γ angle
33.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSmRh
Pm
2.00 · 33.3%
Sm
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.5075
eV/atom
Corrected total energy
-36.6963
eV
Raw total energy
-36.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
6.5839
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Pm7Rh3 Sm7Rh3 Sm5Rh3

Computed at

2024-07-13 07:26:56.631494

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: agm013376763).

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 agm013376763
data_agm013376763
_cell_length_a     7.18885
_cell_length_b     7.18885
_cell_length_c     6.05044
_cell_angle_alpha  78.33477
_cell_angle_beta   78.33477
_cell_angle_gamma  33.98712
_cell_volume       170.84096
_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 0.34617 0.34617 0.31984 1.00000
  Pm2 Pm 0.65383 0.65383 0.68016 1.00000
  Sm1 Sm 0.90651 0.90651 0.80368 1.00000
  Sm2 Sm 0.09349 0.09349 0.19632 1.00000
  Rh1 Rh 0.26948 0.26948 0.81630 1.00000
  Rh2 Rh 0.73052 0.73052 0.18370 1.00000
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