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RbAcCl4

Alexandria ALEX

Alex-ID: agm013357069 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
RbAcCl4
Alex-ID
agm013357069
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
729.42
ų
Cell a
4.6129
Å
Cell b
7.9030
Å
Cell c
20.0084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAcCl4
Rb
4.00 · 16.7%
Ac
4.00 · 16.7%
Cl
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.7221
eV/atom
Corrected total energy
-105.6950
eV
Raw total energy
-105.6950
eV

Electronic Structure

Indirect band gap
5.0458
eV
Direct band gap
5.1070
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_122_spg60

Decomposition

Rb2AcCl5 AcCl3

Computed at

2024-12-26 10:20:05

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: agm013357069).

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 agm013357069
data_agm013357069
_cell_length_a     4.61292
_cell_length_b     7.90299
_cell_length_c     20.00840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       729.42331
_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 0.25000 0.28543 0.29458 1.00000
  Rb2 Rb 0.75000 0.71457 0.70542 1.00000
  Rb3 Rb 0.75000 0.21457 0.79458 1.00000
  Rb4 Rb 0.25000 0.78543 0.20542 1.00000
  Ac1 Ac 0.25000 0.74818 0.93976 1.00000
  Ac2 Ac 0.75000 0.25182 0.06024 1.00000
  Ac3 Ac 0.75000 0.75182 0.43976 1.00000
  Ac4 Ac 0.25000 0.24818 0.56024 1.00000
  Cl1 Cl 0.25000 0.40618 0.13540 1.00000
  Cl2 Cl 0.75000 0.59382 0.86460 1.00000
  Cl3 Cl 0.75000 0.09382 0.63540 1.00000
  Cl4 Cl 0.25000 0.90618 0.36460 1.00000
  Cl5 Cl 0.25000 0.35891 0.96298 1.00000
  Cl6 Cl 0.75000 0.64109 0.03702 1.00000
  Cl7 Cl 0.75000 0.14109 0.46298 1.00000
  Cl8 Cl 0.25000 0.85891 0.53702 1.00000
  Cl9 Cl 0.25000 0.49163 0.43825 1.00000
  Cl10 Cl 0.75000 0.50837 0.56175 1.00000
  Cl11 Cl 0.75000 0.00837 0.93825 1.00000
  Cl12 Cl 0.25000 0.99163 0.06175 1.00000
  Cl13 Cl 0.25000 0.40623 0.69492 1.00000
  Cl14 Cl 0.75000 0.59377 0.30508 1.00000
  Cl15 Cl 0.75000 0.09377 0.19492 1.00000
  Cl16 Cl 0.25000 0.90623 0.80508 1.00000
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