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Pm3UB2Rh9

Alexandria ALEX

Alex-ID: agm004678122 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3UB2Rh9
Alex-ID
agm004678122
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
263.20
ų
Cell a
5.9432
Å
Cell b
5.9432
Å
Cell c
8.6045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3UB2Rh9
Pm
3.00 · 20.0%
U
1.00 · 6.7%
B
2.00 · 13.3%
Rh
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.5945
eV/atom
Corrected total energy
-113.9761
eV
Raw total energy
-113.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
11.5501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_89_spg164

Decomposition

Pm5URh6 URh PmBRh3 URh3

Computed at

2022-07-01 01:14:38.829350

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: agm004678122).

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 agm004678122
data_agm004678122
_cell_length_a     5.94316
_cell_length_b     5.94316
_cell_length_c     8.60454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.20433
_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 0.65691 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.66667 0.33333 0.34309 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  B1 B 0.33333 0.66667 0.14248 1.00000
  B2 B 0.66667 0.33333 0.85752 1.00000
  Rh1 Rh 0.83489 0.16511 0.71538 1.00000
  Rh2 Rh 0.83489 0.66978 0.71538 1.00000
  Rh3 Rh 0.33022 0.16511 0.71538 1.00000
  Rh4 Rh 0.66978 0.83489 0.28462 1.00000
  Rh5 Rh 0.16511 0.33022 0.28462 1.00000
  Rh6 Rh 0.16511 0.83489 0.28462 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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