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Rb(Ac2Zn)4

Alexandria ALEX

Alex-ID: agm097947469 · Space group: Pm (#6)

Basic Information

Formula
Rb(Ac2Zn)4
Alex-ID
agm097947469
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
507.71
ų
Cell a
4.0832
Å
Cell b
11.7155
Å
Cell c
11.0808
Å
α angle
73.30
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ac2Zn)4
Rb
1.00 · 7.7%
Ac
8.00 · 61.5%
Zn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-39.1032
eV
Raw total energy
-39.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_142_spg12

Decomposition

Ac4Zn AcZn Rb

Computed at

2025-06-19 23:11:21

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: agm097947469).

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 agm097947469
data_agm097947469
_cell_length_a     4.08315
_cell_length_b     11.71546
_cell_length_c     11.08075
_cell_angle_alpha  73.30352
_cell_angle_beta   90.00196
_cell_angle_gamma  89.99093
_cell_volume       507.71196
_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 0.73140 0.21916 0.01187 1.00000
  Ac1 Ac 0.23096 0.02638 0.36273 1.00000
  Ac2 Ac 0.23070 0.55059 0.09693 1.00000
  Ac3 Ac 0.23077 0.72558 0.63167 1.00000
  Ac4 Ac 0.23097 0.13828 0.67377 1.00000
  Ac5 Ac 0.73079 0.74065 0.30689 1.00000
  Ac6 Ac 0.73096 0.30925 0.37266 1.00000
  Ac7 Ac 0.73091 0.44588 0.64503 1.00000
  Ac8 Ac 0.73082 0.85244 0.92032 1.00000
  Zn1 Zn 0.23038 0.93115 0.10754 1.00000
  Zn2 Zn 0.73018 0.58791 0.86129 1.00000
  Zn3 Zn 0.23055 0.51617 0.41563 1.00000
  Zn4 Zn 0.73061 0.95655 0.59367 1.00000
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