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Pm6RhSe5

Alexandria ALEX

Alex-ID: agm035644274 · Space group: C2/m (#12)

Basic Information

Formula
Pm6RhSe5
Alex-ID
agm035644274
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.61
ų
Cell a
9.4256
Å
Cell b
9.4256
Å
Cell c
8.4799
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6RhSe5
Pm
6.00 · 50.0%
Rh
1.00 · 8.3%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.6476
eV/atom
Corrected total energy
-73.0799
eV
Raw total energy
-73.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pm8RhSe7 PmRh

Computed at

2025-03-24 08:34:57

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: agm035644274).

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 agm035644274
data_agm035644274
_cell_length_a     9.42560
_cell_length_b     9.42560
_cell_length_c     8.47994
_cell_angle_alpha  77.09330
_cell_angle_beta   102.90670
_cell_angle_gamma  154.59571
_cell_volume       314.61376
_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 0.66152 0.33848 0.08090 1.00000
  Pm2 Pm 0.33427 0.66573 0.41835 1.00000
  Pm3 Pm 0.33848 0.66152 0.91910 1.00000
  Pm4 Pm 0.00052 0.99948 0.76886 1.00000
  Pm5 Pm 0.99948 0.00052 0.23114 1.00000
  Pm6 Pm 0.66573 0.33427 0.58165 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.16795 0.83205 0.33532 1.00000
  Se2 Se 0.83205 0.16795 0.66468 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.17050 0.82950 0.83287 1.00000
  Se5 Se 0.82950 0.17050 0.16713 1.00000
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