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Rb4(PmU)3

Alexandria ALEX

Alex-ID: agm009096973 · Space group: Amm2 (#38)

Basic Information

Formula
Rb4(PmU)3
Alex-ID
agm009096973
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
450.85
ų
Cell a
11.4636
Å
Cell b
11.4636
Å
Cell c
3.6136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4(PmU)3
Rb
4.00 · 40.0%
Pm
3.00 · 30.0%
U
3.00 · 30.0%

Energy & Stability

Energy above hull
0.6156
eV/atom
Formation energy
0.6156
eV/atom
Corrected total energy
-45.8304
eV
Raw total energy
-45.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.3300
Total magnetisation
3.7418
μB

Additional Information

Prototype ID

A3B3C4_333_spg38

Decomposition

Rb Pm U

Computed at

2024-06-01 15:32:47.305488

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: agm009096973).

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 agm009096973
data_agm009096973
_cell_length_a     11.46363
_cell_length_b     11.46363
_cell_length_c     3.61362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.30729
_cell_volume       450.84655
_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
  Rb1 Rb 0.76596 0.23404 0.00000 1.00000
  Rb2 Rb 0.52814 0.47186 0.00000 1.00000
  Rb3 Rb 0.14652 0.26322 0.00000 1.00000
  Rb4 Rb 0.73678 0.85348 0.00000 1.00000
  Pm1 Pm 0.13916 0.86084 0.50000 1.00000
  Pm2 Pm 0.41031 0.09935 0.50000 1.00000
  Pm3 Pm 0.90065 0.58969 0.50000 1.00000
  U1 U 0.15763 0.61343 0.00000 1.00000
  U2 U 0.38657 0.84237 0.00000 1.00000
  U3 U 0.32826 0.67174 0.50000 1.00000
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