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Pm3B2PtRh9

Alexandria ALEX

Alex-ID: agm004675752 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3B2PtRh9
Alex-ID
agm004675752
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
258.19
ų
Cell a
5.7931
Å
Cell b
5.7931
Å
Cell c
8.8836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3B2PtRh9
Pm
3.00 · 20.0%
B
2.00 · 13.3%
Pt
1.00 · 6.7%
Rh
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.4783
eV/atom
Corrected total energy
-107.0329
eV
Raw total energy
-107.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
13.3242
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

PmRh3 PmBRh3 Pm2B(Pt2Rh)2 Rh

Computed at

2022-07-01 01:10:08.464584

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: agm004675752).

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 agm004675752
data_agm004675752
_cell_length_a     5.79312
_cell_length_b     5.79312
_cell_length_c     8.88357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.19233
_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 0.33333 0.66667 0.62669 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66667 0.33333 0.37331 1.00000
  B1 B 0.33333 0.66667 0.14505 1.00000
  B2 B 0.66667 0.33333 0.85495 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83760 0.16240 0.72891 1.00000
  Rh2 Rh 0.83760 0.67519 0.72891 1.00000
  Rh3 Rh 0.32481 0.16240 0.72891 1.00000
  Rh4 Rh 0.67519 0.83760 0.27109 1.00000
  Rh5 Rh 0.16240 0.32481 0.27109 1.00000
  Rh6 Rh 0.16240 0.83760 0.27109 1.00000
  Rh7 Rh 0.50000 0.00000 0.00000 1.00000
  Rh8 Rh 0.00000 0.50000 0.00000 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
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