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Ba8AcZn4

Alexandria ALEX

Alex-ID: agm097315157 · Space group: Cm (#8)

Basic Information

Formula
Ba8AcZn4
Alex-ID
agm097315157
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
592.68
ų
Cell a
4.2280
Å
Cell b
13.0081
Å
Cell c
12.1446
Å
α angle
64.43
°
β angle
90.00
°
γ angle
80.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AcZn4
Ba
8.00 · 61.5%
Ac
1.00 · 7.7%
Zn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-25.2832
eV
Raw total energy
-25.2832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5517
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Ba2Zn AcZn2 Ba

Computed at

2025-06-19 21:44:20

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: agm097315157).

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 agm097315157
data_agm097315157
_cell_length_a     4.22802
_cell_length_b     13.00811
_cell_length_c     12.14464
_cell_angle_alpha  64.43349
_cell_angle_beta   89.99860
_cell_angle_gamma  80.64733
_cell_volume       592.67986
_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
  Ba1 Ba 0.58291 0.29369 0.10882 1.00000
  Ba2 Ba 0.87849 0.70407 0.26463 1.00000
  Ba3 Ba 0.40706 0.64847 0.62680 1.00000
  Ba4 Ba 0.21930 0.02273 0.69229 1.00000
  Ba5 Ba 0.74869 0.96438 0.38364 1.00000
  Ba6 Ba 0.54844 0.36598 0.40704 1.00000
  Ba7 Ba 0.57810 0.30570 0.77745 1.00000
  Ba8 Ba 0.40163 0.65759 0.96111 1.00000
  Ac1 Ac 0.22325 0.01539 0.05358 1.00000
  Zn1 Zn 0.78583 0.88969 0.94514 1.00000
  Zn2 Zn 0.99112 0.47893 0.86412 1.00000
  Zn3 Zn 0.99230 0.47798 0.55402 1.00000
  Zn4 Zn 0.14287 0.17541 0.36135 1.00000
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