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Rb4Ac4Zr3

Alexandria ALEX

Alex-ID: agm009207339 · Space group: Immm (#71)

Basic Information

Formula
Rb4Ac4Zr3
Alex-ID
agm009207339
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
489.00
ų
Cell a
15.0504
Å
Cell b
15.0504
Å
Cell c
15.0504
Å
α angle
166.36
°
β angle
142.50
°
γ angle
40.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ac4Zr3
Rb
4.00 · 36.4%
Ac
4.00 · 36.4%
Zr
3.00 · 27.3%

Energy & Stability

Energy above hull
0.8099
eV/atom
Formation energy
0.8099
eV/atom
Corrected total energy
-37.0399
eV
Raw total energy
-37.0399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.3884
Total magnetisation
1.8574
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Rb Ac Zr

Computed at

2024-07-20 02:23:24.615848

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: agm009207339).

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 agm009207339
data_agm009207339
_cell_length_a     15.05040
_cell_length_b     15.05040
_cell_length_c     15.05040
_cell_angle_alpha  166.36120
_cell_angle_beta   142.49666
_cell_angle_gamma  40.08239
_cell_volume       489.00197
_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 0.74566 0.24566 0.50000 1.00000
  Rb2 Rb 0.25434 0.75434 0.50000 1.00000
  Rb3 Rb 0.66707 0.00000 0.66707 1.00000
  Rb4 Rb 0.33293 0.00000 0.33293 1.00000
  Ac1 Ac 0.31043 0.11649 0.19394 1.00000
  Ac2 Ac 0.07745 0.88351 0.19394 1.00000
  Ac3 Ac 0.68957 0.88351 0.80606 1.00000
  Ac4 Ac 0.92255 0.11649 0.80606 1.00000
  Zr1 Zr 0.38133 0.38133 0.00000 1.00000
  Zr2 Zr 0.61867 0.61867 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
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