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Na4RuF10

Alexandria ALEX

Alex-ID: agm005995641 · Space group: I4/m (#87)

Basic Information

Formula
Na4RuF10
Alex-ID
agm005995641
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
193.69
ų
Cell a
5.2993
Å
Cell b
6.6009
Å
Cell c
6.6009
Å
α angle
80.73
°
β angle
66.33
°
γ angle
66.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4RuF10
Na
4.00 · 26.7%
Ru
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-2.4141
eV/atom
Corrected total energy
-64.9691
eV
Raw total energy
-64.9691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.4806
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

NaRuF6 NaF3 NaF

Computed at

2023-08-08 03:59:22.385252

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: agm005995641).

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 agm005995641
data_agm005995641
_cell_length_a     5.29926
_cell_length_b     6.60085
_cell_length_c     6.60085
_cell_angle_alpha  80.72765
_cell_angle_beta   66.33382
_cell_angle_gamma  66.33383
_cell_volume       193.69161
_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
  Na1 Na 0.40572 0.78848 0.40007 1.00000
  Na2 Na 0.80579 0.59993 0.78848 1.00000
  Na3 Na 0.19421 0.40007 0.21152 1.00000
  Na4 Na 0.59428 0.21152 0.59993 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.68365 0.26355 0.93145 1.00000
  F3 F 0.05280 0.06855 0.26355 1.00000
  F4 F 0.38490 0.93145 0.73645 1.00000
  F5 F 0.87865 0.73645 0.06855 1.00000
  F6 F 0.31635 0.73645 0.06855 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.12135 0.26355 0.93145 1.00000
  F9 F 0.61510 0.06855 0.26355 1.00000
  F10 F 0.94720 0.93145 0.73645 1.00000
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