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AcZr2SbO8

Alexandria ALEX

Alex-ID: agm004904166 · Space group: Cmmm (#65)

Basic Information

Formula
AcZr2SbO8
Alex-ID
agm004904166
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.82
ų
Cell a
5.0116
Å
Cell b
5.0090
Å
Cell c
6.8881
Å
α angle
89.95
°
β angle
89.95
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZr2SbO8
Ac
1.00 · 8.3%
Zr
2.00 · 16.7%
Sb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-3.1764
eV/atom
Corrected total energy
-103.1092
eV
Raw total energy
-97.4908
eV

Electronic Structure

Indirect band gap
2.2069
eV
Direct band gap
2.2480
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_742_spg12

Decomposition

AcZrSbO6 ZrO2

Computed at

2023-01-06 16:03:09.270871

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: agm004904166).

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 agm004904166
data_agm004904166
_cell_length_a     5.01164
_cell_length_b     5.00900
_cell_length_c     6.88806
_cell_angle_alpha  89.94734
_cell_angle_beta   89.94684
_cell_angle_gamma  88.11889
_cell_volume       172.81980
_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 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.49925 0.49924 0.75679 1.00000
  Zr2 Zr 0.50075 0.50076 0.24321 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20119 0.79722 0.20626 1.00000
  O2 O 0.70785 0.70880 0.00013 1.00000
  O3 O 0.79834 0.20233 0.20626 1.00000
  O4 O 0.79881 0.20278 0.79374 1.00000
  O5 O 0.29215 0.29120 0.99987 1.00000
  O6 O 0.20166 0.79767 0.79374 1.00000
  O7 O 0.66744 0.66951 0.49951 1.00000
  O8 O 0.33256 0.33049 0.50049 1.00000
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