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Rb3Hf7MnCl20

Alexandria ALEX

Alex-ID: agm021013431 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb3Hf7MnCl20
Alex-ID
agm021013431
Elements
4
Sites
62
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,782.87
ų
Cell a
13.9770
Å
Cell b
13.9770
Å
Cell c
13.9770
Å
α angle
56.68
°
β angle
56.68
°
γ angle
56.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Hf7MnCl20
Rb
6.00 · 9.7%
Hf
14.00 · 22.6%
Mn
2.00 · 3.2%
Cl
40.00 · 64.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-344.6593
eV
Raw total energy
-344.6593
eV

Electronic Structure

Indirect band gap
1.3307
eV
Direct band gap
1.3635
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7D20_0_spg167

Decomposition

Rb2HfCl6 HfCl HfCl4 HfMn2

Computed at

2025-01-07 09:26:15

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: agm021013431).

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 agm021013431
data_agm021013431
_cell_length_a     13.97699
_cell_length_b     13.97699
_cell_length_c     13.97699
_cell_angle_alpha  56.68348
_cell_angle_beta   56.68348
_cell_angle_gamma  56.68348
_cell_volume       1782.87316
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Rb5 Rb 0.00000 0.50000 0.50000 1.00000
  Rb6 Rb 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.32625 0.43877 0.61662 1.00000
  Hf2 Hf 0.43877 0.61662 0.32625 1.00000
  Hf3 Hf 0.61662 0.32625 0.43877 1.00000
  Hf4 Hf 0.82625 0.11662 0.93877 1.00000
  Hf5 Hf 0.11662 0.93877 0.82625 1.00000
  Hf6 Hf 0.93877 0.82625 0.11662 1.00000
  Hf7 Hf 0.67375 0.56123 0.38338 1.00000
  Hf8 Hf 0.56123 0.38338 0.67375 1.00000
  Hf9 Hf 0.38338 0.67375 0.56123 1.00000
  Hf10 Hf 0.17375 0.88338 0.06123 1.00000
  Hf11 Hf 0.88338 0.06123 0.17375 1.00000
  Hf12 Hf 0.06123 0.17375 0.88338 1.00000
  Hf13 Hf 0.25000 0.25000 0.25000 1.00000
  Hf14 Hf 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.43860 0.24704 0.56005 1.00000
  Cl2 Cl 0.24704 0.56005 0.43860 1.00000
  Cl3 Cl 0.56005 0.43860 0.24704 1.00000
  Cl4 Cl 0.93860 0.06005 0.74704 1.00000
  Cl5 Cl 0.06005 0.74704 0.93860 1.00000
  Cl6 Cl 0.74704 0.93860 0.06005 1.00000
  Cl7 Cl 0.56140 0.75296 0.43995 1.00000
  Cl8 Cl 0.75296 0.43995 0.56140 1.00000
  Cl9 Cl 0.43995 0.56140 0.75296 1.00000
  Cl10 Cl 0.06140 0.93995 0.25296 1.00000
  Cl11 Cl 0.93995 0.25296 0.06140 1.00000
  Cl12 Cl 0.25296 0.06140 0.93995 1.00000
  Cl13 Cl 0.69280 0.18576 0.62172 1.00000
  Cl14 Cl 0.18576 0.62172 0.69280 1.00000
  Cl15 Cl 0.62172 0.69280 0.18576 1.00000
  Cl16 Cl 0.19280 0.12172 0.68576 1.00000
  Cl17 Cl 0.12172 0.68576 0.19280 1.00000
  Cl18 Cl 0.68576 0.19280 0.12172 1.00000
  Cl19 Cl 0.30720 0.81424 0.37828 1.00000
  Cl20 Cl 0.81424 0.37828 0.30720 1.00000
  Cl21 Cl 0.37828 0.30720 0.81424 1.00000
  Cl22 Cl 0.80720 0.87828 0.31424 1.00000
  Cl23 Cl 0.87828 0.31424 0.80720 1.00000
  Cl24 Cl 0.31424 0.80720 0.87828 1.00000
  Cl25 Cl 0.87918 0.62082 0.25000 1.00000
  Cl26 Cl 0.62082 0.25000 0.87918 1.00000
  Cl27 Cl 0.25000 0.87918 0.62082 1.00000
  Cl28 Cl 0.37918 0.75000 0.12082 1.00000
  Cl29 Cl 0.75000 0.12082 0.37918 1.00000
  Cl30 Cl 0.12082 0.37918 0.75000 1.00000
  Cl31 Cl 0.42852 0.07148 0.25000 1.00000
  Cl32 Cl 0.07148 0.25000 0.42852 1.00000
  Cl33 Cl 0.25000 0.42852 0.07148 1.00000
  Cl34 Cl 0.92852 0.75000 0.57148 1.00000
  Cl35 Cl 0.75000 0.57148 0.92852 1.00000
  Cl36 Cl 0.57148 0.92852 0.75000 1.00000
  Cl37 Cl 0.31941 0.31941 0.31941 1.00000
  Cl38 Cl 0.81941 0.81941 0.81941 1.00000
  Cl39 Cl 0.68059 0.68059 0.68059 1.00000
  Cl40 Cl 0.18059 0.18059 0.18059 1.00000
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