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SrAc5Zn6

Alexandria ALEX

Alex-ID: agm006103809 · Space group: Cmmm (#65)

Basic Information

Formula
SrAc5Zn6
Alex-ID
agm006103809
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.85
ų
Cell a
5.5233
Å
Cell b
7.8362
Å
Cell c
8.7401
Å
α angle
90.00
°
β angle
71.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc5Zn6
Sr
1.00 · 8.3%
Ac
5.00 · 41.7%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.2332
eV/atom
Corrected total energy
-32.6995
eV
Raw total energy
-32.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0006
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

SrAcZn2 AcZn

Computed at

2023-09-19 13:24:29.315945

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: agm006103809).

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 agm006103809
data_agm006103809
_cell_length_a     5.52333
_cell_length_b     7.83620
_cell_length_c     8.74014
_cell_angle_alpha  89.99902
_cell_angle_beta   71.55143
_cell_angle_gamma  89.99697
_cell_volume       358.84906
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.66709 0.50000 0.66590 1.00000
  Ac2 Ac 0.33492 0.00000 0.33008 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.66508 1.00000 0.66992 1.00000
  Ac5 Ac 0.33291 0.50000 0.33410 1.00000
  Zn1 Zn 0.83173 0.74951 0.33651 1.00000
  Zn2 Zn 0.83174 0.25049 0.33651 1.00000
  Zn3 Zn 0.50000 0.25121 0.00000 1.00000
  Zn4 Zn 0.50000 0.74879 1.00000 1.00000
  Zn5 Zn 0.16826 0.74951 0.66349 1.00000
  Zn6 Zn 0.16827 0.25049 0.66349 1.00000
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