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SmHoP2Rh5

Alexandria ALEX

Alex-ID: agm057236624 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmHoP2Rh5
Alex-ID
agm057236624
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.66
ų
Cell a
4.1204
Å
Cell b
4.1204
Å
Cell c
8.7561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoP2Rh5
Sm
1.00 · 11.1%
Ho
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.9966
eV/atom
Corrected total energy
-65.8484
eV
Raw total energy
-65.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ho3P4Rh7 SmPRh2 Sm7P12Rh17 Ho2PRh6

Computed at

2024-10-01 22:32:22.499293

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: agm057236624).

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 agm057236624
data_agm057236624
_cell_length_a     4.12042
_cell_length_b     4.12042
_cell_length_c     8.75608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.65949
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.14464 1.00000
  P2 P 0.50000 0.50000 0.85536 1.00000
  Rh1 Rh 0.00000 0.50000 0.26117 1.00000
  Rh2 Rh 0.50000 0.00000 0.26117 1.00000
  Rh3 Rh 0.00000 0.50000 0.73883 1.00000
  Rh4 Rh 0.50000 0.00000 0.73883 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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