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Rb4Na2TmGaF12

Alexandria ALEX

Alex-ID: agm011293099 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Na2TmGaF12
Alex-ID
agm011293099
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
357.09
ų
Cell a
11.0991
Å
Cell b
11.0991
Å
Cell c
11.0991
Å
α angle
32.81
°
β angle
32.81
°
γ angle
32.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Na2TmGaF12
Rb
4.00 · 20.0%
Na
2.00 · 10.0%
Tm
1.00 · 5.0%
Ga
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-3.3502
eV/atom
Corrected total energy
-98.0599
eV
Raw total energy
-98.0599
eV

Electronic Structure

Indirect band gap
5.9816
eV
Direct band gap
5.9816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Rb2NaGaF6 Rb2NaTmF6

Computed at

2024-05-29 02:24:47.147141

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: agm011293099).

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 agm011293099
data_agm011293099
_cell_length_a     11.09908
_cell_length_b     11.09908
_cell_length_c     11.09908
_cell_angle_alpha  32.80759
_cell_angle_beta   32.80759
_cell_angle_gamma  32.80759
_cell_volume       357.09468
_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 0.27483 0.27483 0.27483 1.00000
  Rb2 Rb 0.72517 0.72517 0.72517 1.00000
  Rb3 Rb 0.13085 0.13085 0.13085 1.00000
  Rb4 Rb 0.86915 0.86915 0.86915 1.00000
  Na1 Na 0.40738 0.40738 0.40738 1.00000
  Na2 Na 0.59262 0.59262 0.59262 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  F1 F 0.60905 0.60905 0.17397 1.00000
  F2 F 0.60905 0.17397 0.60905 1.00000
  F3 F 0.17397 0.60905 0.60905 1.00000
  F4 F 0.39095 0.39095 0.82603 1.00000
  F5 F 0.39095 0.82603 0.39095 1.00000
  F6 F 0.82603 0.39095 0.39095 1.00000
  F7 F 0.80199 0.80199 0.27352 1.00000
  F8 F 0.80199 0.27352 0.80199 1.00000
  F9 F 0.27352 0.80199 0.80199 1.00000
  F10 F 0.19801 0.19801 0.72648 1.00000
  F11 F 0.19801 0.72648 0.19801 1.00000
  F12 F 0.72648 0.19801 0.19801 1.00000
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