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Ac5Zr2O12

Alexandria ALEX

Alex-ID: agm005652480 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Zr2O12
Alex-ID
agm005652480
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.00
ų
Cell a
6.4822
Å
Cell b
7.4849
Å
Cell c
8.0329
Å
α angle
105.26
°
β angle
90.00
°
γ angle
115.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Zr2O12
Ac
5.00 · 26.3%
Zr
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-3.7279
eV/atom
Corrected total energy
-167.9667
eV
Raw total energy
-159.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
18.6447
Total magnetisation
1.0316
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ac2ZrO5 AcO2

Computed at

2023-06-26 02:35:26.485105

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: agm005652480).

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 agm005652480
data_agm005652480
_cell_length_a     6.48224
_cell_length_b     7.48487
_cell_length_c     8.03289
_cell_angle_alpha  105.26189
_cell_angle_beta   90.00000
_cell_angle_gamma  115.65958
_cell_volume       335.99607
_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
  Ac1 Ac 0.30812 0.61625 0.64388 1.00000
  Ac2 Ac 0.30299 0.60598 0.15956 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.69701 0.39402 0.84044 1.00000
  Ac5 Ac 0.69188 0.38375 0.35612 1.00000
  Zr1 Zr 0.75858 0.00000 0.00000 1.00000
  Zr2 Zr 0.24142 0.00000 0.00000 1.00000
  O1 O 0.00033 0.00067 0.17689 1.00000
  O2 O 0.10744 0.67506 0.91744 1.00000
  O3 O 0.56762 0.67506 0.91744 1.00000
  O4 O 0.09168 0.68895 0.42381 1.00000
  O5 O 0.59727 0.68895 0.42381 1.00000
  O6 O 0.50214 0.00428 0.82460 1.00000
  O7 O 0.49786 0.99572 0.17540 1.00000
  O8 O 0.90832 0.31105 0.57619 1.00000
  O9 O 0.40273 0.31105 0.57619 1.00000
  O10 O 0.89256 0.32494 0.08256 1.00000
  O11 O 0.43238 0.32494 0.08256 1.00000
  O12 O 0.99967 0.99933 0.82311 1.00000
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