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RbTa6CCl14

Alexandria ALEX

Alex-ID: agm022200320 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
RbTa6CCl14
Alex-ID
agm022200320
Elements
4
Sites
44
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,131.30
ų
Cell a
9.9612
Å
Cell b
9.9612
Å
Cell c
11.4014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTa6CCl14
Rb
2.00 · 4.5%
Ta
12.00 · 27.3%
C
2.00 · 4.5%
Cl
28.00 · 63.6%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-1.5062
eV/atom
Corrected total energy
-263.9942
eV
Raw total energy
-263.9942
eV

Electronic Structure

Indirect band gap
0.0688
eV
Direct band gap
0.1020
eV
DOS at Fermi level
16.5932
Total magnetisation
2.4868
μB

Additional Information

Prototype ID

ABC6D14_0_spg64

Decomposition

Rb2Ta3Cl9 Ta2Cl5 RbTaCl6 Ta6C5

Computed at

2025-03-10 20:56:39

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: agm022200320).

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 agm022200320
data_agm022200320
_cell_length_a     9.96115
_cell_length_b     9.96115
_cell_length_c     11.40140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89655
_cell_volume       1131.29792
_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 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.12122 0.87878 0.08414 1.00000
  Ta2 Ta 0.87878 0.12122 0.91586 1.00000
  Ta3 Ta 0.37878 0.62122 0.58414 1.00000
  Ta4 Ta 0.62122 0.37878 0.41586 1.00000
  Ta5 Ta 0.57645 0.67341 0.39485 1.00000
  Ta6 Ta 0.42355 0.32659 0.60515 1.00000
  Ta7 Ta 0.92355 0.82659 0.89485 1.00000
  Ta8 Ta 0.82659 0.92355 0.10515 1.00000
  Ta9 Ta 0.07645 0.17341 0.10515 1.00000
  Ta10 Ta 0.17341 0.07645 0.89485 1.00000
  Ta11 Ta 0.67341 0.57645 0.60515 1.00000
  Ta12 Ta 0.32659 0.42355 0.39485 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.41171 0.83785 0.48114 1.00000
  Cl2 Cl 0.58829 0.16215 0.51886 1.00000
  Cl3 Cl 0.08829 0.66215 0.98114 1.00000
  Cl4 Cl 0.66215 0.08829 0.01886 1.00000
  Cl5 Cl 0.91171 0.33785 0.01886 1.00000
  Cl6 Cl 0.33785 0.91171 0.98114 1.00000
  Cl7 Cl 0.83785 0.41171 0.51886 1.00000
  Cl8 Cl 0.16215 0.58829 0.48114 1.00000
  Cl9 Cl 0.76878 0.76878 0.50000 1.00000
  Cl10 Cl 0.23122 0.23122 0.50000 1.00000
  Cl11 Cl 0.73122 0.73122 0.00000 1.00000
  Cl12 Cl 0.26878 0.26878 0.00000 1.00000
  Cl13 Cl 0.62867 0.87133 0.25000 1.00000
  Cl14 Cl 0.37133 0.12867 0.75000 1.00000
  Cl15 Cl 0.87133 0.62867 0.75000 1.00000
  Cl16 Cl 0.12867 0.37133 0.25000 1.00000
  Cl17 Cl 0.38172 0.61828 0.25114 1.00000
  Cl18 Cl 0.61828 0.38172 0.74886 1.00000
  Cl19 Cl 0.11828 0.88172 0.75114 1.00000
  Cl20 Cl 0.88172 0.11828 0.24886 1.00000
  Cl21 Cl 0.21852 0.02838 0.23647 1.00000
  Cl22 Cl 0.78148 0.97162 0.76353 1.00000
  Cl23 Cl 0.28148 0.47162 0.73647 1.00000
  Cl24 Cl 0.47162 0.28148 0.26353 1.00000
  Cl25 Cl 0.71852 0.52838 0.26353 1.00000
  Cl26 Cl 0.52838 0.71852 0.73647 1.00000
  Cl27 Cl 0.02838 0.21852 0.76353 1.00000
  Cl28 Cl 0.97162 0.78148 0.23647 1.00000
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