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Rb2Pm2F7

Alexandria ALEX

Alex-ID: agm003322643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Rb2Pm2F7
Alex-ID
agm003322643
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.76
ų
Cell a
5.8004
Å
Cell b
6.9080
Å
Cell c
5.8004
Å
α angle
90.00
°
β angle
94.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pm2F7
Rb
2.00 · 18.2%
Pm
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-3.7233
eV/atom
Corrected total energy
-62.3369
eV
Raw total energy
-62.3369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
1.8671
Total magnetisation
0.3552
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

Rb2PmF5 RbPm3F10 Rb

Computed at

2022-01-24 11:44:28.958695

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: agm003322643).

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 agm003322643
data_agm003322643
_cell_length_a     5.80041
_cell_length_b     6.90803
_cell_length_c     5.80041
_cell_angle_alpha  90.00069
_cell_angle_beta   94.32694
_cell_angle_gamma  89.99931
_cell_volume       231.75669
_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 0.73831 0.50000 0.73831 1.00000
  Rb2 Rb 0.26169 0.50000 0.26169 1.00000
  Pm1 Pm 0.72918 0.00000 0.27082 1.00000
  Pm2 Pm 0.27082 1.00000 0.72918 1.00000
  F1 F 0.99999 0.19076 0.50001 1.00000
  F2 F 0.50001 0.80924 0.99999 1.00000
  F3 F 0.00001 0.80924 0.49999 1.00000
  F4 F 0.49999 0.19076 0.00001 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.50001 0.81180 0.49999 1.00000
  F7 F 0.49999 0.18820 0.50001 1.00000
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