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Rb3NdF6

Alexandria ALEX

Alex-ID: agm005993016 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb3NdF6
Alex-ID
agm005993016
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
453.78
ų
Cell a
6.7458
Å
Cell b
6.9951
Å
Cell c
9.6177
Å
α angle
90.00
°
β angle
89.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NdF6
Rb
6.00 · 30.0%
Nd
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-3.5473
eV/atom
Corrected total energy
-103.3427
eV
Raw total energy
-103.3427
eV

Electronic Structure

Indirect band gap
6.1257
eV
Direct band gap
6.1287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7179
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Rb2NdF5 RbF

Computed at

2023-09-15 04:02:09

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: agm005993016).

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 agm005993016
data_agm005993016
_cell_length_a     6.74583
_cell_length_b     6.99512
_cell_length_c     9.61773
_cell_angle_alpha  90.00000
_cell_angle_beta   89.05528
_cell_angle_gamma  90.00000
_cell_volume       453.77881
_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 0.51671 0.95138 0.75714 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.48329 0.04862 0.24286 1.00000
  Rb4 Rb 0.01671 0.54862 0.25714 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.98329 0.45138 0.74286 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72462 0.17786 0.95247 1.00000
  F2 F 0.67152 0.23584 0.57567 1.00000
  F3 F 0.61579 0.43698 0.27851 1.00000
  F4 F 0.38421 0.56302 0.72149 1.00000
  F5 F 0.32848 0.76416 0.42433 1.00000
  F6 F 0.27538 0.82214 0.04753 1.00000
  F7 F 0.22462 0.32214 0.45247 1.00000
  F8 F 0.17152 0.26416 0.07567 1.00000
  F9 F 0.11579 0.06302 0.77851 1.00000
  F10 F 0.88421 0.93698 0.22149 1.00000
  F11 F 0.82848 0.73584 0.92433 1.00000
  F12 F 0.77538 0.67786 0.54753 1.00000
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