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Pm3Sm3In2Rh

Alexandria ALEX

Alex-ID: agm033448870 · Space group: P-62m (#189)

Basic Information

Formula
Pm3Sm3In2Rh
Alex-ID
agm033448870
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
263.20
ų
Cell a
8.8724
Å
Cell b
8.8724
Å
Cell c
3.8608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3In2Rh
Pm
3.00 · 33.3%
Sm
3.00 · 33.3%
In
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4077
eV/atom
Corrected total energy
-44.9821
eV
Raw total energy
-44.9821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8027
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Sm4InRh Pm5In3 Pm5SmIn2 Pm4InRh

Computed at

2025-01-01 04:25:45

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: agm033448870).

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 agm033448870
data_agm033448870
_cell_length_a     8.87235
_cell_length_b     8.87235
_cell_length_c     3.86076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.19690
_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 0.60248 0.60248 0.00000 1.00000
  Pm2 Pm 0.39752 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.39752 0.00000 1.00000
  Sm1 Sm 0.00000 0.75770 0.50000 1.00000
  Sm2 Sm 0.75770 0.00000 0.50000 1.00000
  Sm3 Sm 0.24230 0.24230 0.50000 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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