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Pm4ScRh3

Alexandria ALEX

Alex-ID: agm014733266 · Space group: C2/c (#15)

Basic Information

Formula
Pm4ScRh3
Alex-ID
agm014733266
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.16
ų
Cell a
6.2746
Å
Cell b
8.1122
Å
Cell c
8.1148
Å
α angle
81.65
°
β angle
75.67
°
γ angle
75.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ScRh3
Pm
8.00 · 50.0%
Sc
2.00 · 12.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.6503
eV/atom
Corrected total energy
-105.1819
eV
Raw total energy
-105.1819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.3206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_647_spg72

Decomposition

Pm5Rh3 Pm7Rh3 ScRh

Computed at

2025-03-02 03:29:36

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: agm014733266).

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 agm014733266
data_agm014733266
_cell_length_a     6.27463
_cell_length_b     8.11220
_cell_length_c     8.11477
_cell_angle_alpha  81.64938
_cell_angle_beta   75.66935
_cell_angle_gamma  75.64922
_cell_volume       386.15867
_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 0.53954 0.13548 0.69667 1.00000
  Pm2 Pm 0.46046 0.86452 0.30333 1.00000
  Pm3 Pm 0.38229 0.29530 0.12233 1.00000
  Pm4 Pm 0.96069 0.30305 0.86396 1.00000
  Pm5 Pm 0.61771 0.70470 0.87767 1.00000
  Pm6 Pm 0.03931 0.69695 0.13604 1.00000
  Pm7 Pm 0.11781 0.87704 0.70500 1.00000
  Pm8 Pm 0.88219 0.12296 0.29500 1.00000
  Sc1 Sc 0.25011 0.50363 0.49611 1.00000
  Sc2 Sc 0.74989 0.49637 0.50389 1.00000
  Rh1 Rh 0.24999 0.00077 0.99926 1.00000
  Rh2 Rh 0.75001 0.99923 0.00074 1.00000
  Rh3 Rh 0.63017 0.50777 0.21431 1.00000
  Rh4 Rh 0.36983 0.49223 0.78569 1.00000
  Rh5 Rh 0.86933 0.78606 0.49249 1.00000
  Rh6 Rh 0.13067 0.21394 0.50751 1.00000
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