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Sr2AcZrO6

Alexandria ALEX

Alex-ID: agm004969331 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2AcZrO6
Alex-ID
agm004969331
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
330.88
ų
Cell a
6.0515
Å
Cell b
6.2864
Å
Cell c
8.6976
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AcZrO6
Sr
4.00 · 20.0%
Ac
2.00 · 10.0%
Zr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-3.3231
eV/atom
Corrected total energy
-158.0326
eV
Raw total energy
-149.6051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
13.6242
Total magnetisation
2.1491
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

AcO2 SrZrO3 SrO

Computed at

2022-07-31 08:52:39.010707

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: agm004969331).

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 agm004969331
data_agm004969331
_cell_length_a     6.05154
_cell_length_b     6.28641
_cell_length_c     8.69760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13293
_cell_angle_gamma  90.00000
_cell_volume       330.87732
_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 0.01651 0.95162 0.25641 1.00000
  Sr2 Sr 0.51651 0.54838 0.75641 1.00000
  Sr3 Sr 0.98349 0.04838 0.74359 1.00000
  Sr4 Sr 0.48349 0.45162 0.24359 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28401 0.68395 0.05284 1.00000
  O2 O 0.78401 0.81605 0.55284 1.00000
  O3 O 0.71599 0.31605 0.94716 1.00000
  O4 O 0.21599 0.18395 0.44716 1.00000
  O5 O 0.31935 0.72408 0.42640 1.00000
  O6 O 0.81935 0.77592 0.92640 1.00000
  O7 O 0.68065 0.27592 0.57360 1.00000
  O8 O 0.18065 0.22408 0.07360 1.00000
  O9 O 0.88294 0.55925 0.22892 1.00000
  O10 O 0.38294 0.94075 0.72892 1.00000
  O11 O 0.11706 0.44075 0.77108 1.00000
  O12 O 0.61706 0.05925 0.27108 1.00000
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