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ZrAg(BO3)2

Alexandria ALEX

Alex-ID: agm004944580 · Space group: C2/c (#15)

Basic Information

Formula
ZrAg(BO3)2
Alex-ID
agm004944580
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.51
ų
Cell a
6.2047
Å
Cell b
6.2047
Å
Cell c
6.6485
Å
α angle
101.51
°
β angle
101.51
°
γ angle
107.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAg(BO3)2
Zr
2.00 · 10.0%
Ag
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-2.5616
eV/atom
Corrected total energy
-160.2383
eV
Raw total energy
-151.8108
eV

Electronic Structure

Indirect band gap
0.0669
eV
Direct band gap
0.1127
eV
DOS at Fermi level
6.3548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

Ag2B8O13 AgO AgO5 ZrO2

Computed at

2022-07-17 21:22:20.496989

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: agm004944580).

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 agm004944580
data_agm004944580
_cell_length_a     6.20474
_cell_length_b     6.20474
_cell_length_c     6.64854
_cell_angle_alpha  101.50868
_cell_angle_beta   101.50868
_cell_angle_gamma  107.05207
_cell_volume       230.51423
_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
  Zr1 Zr 0.56838 0.43162 0.25000 1.00000
  Zr2 Zr 0.43162 0.56838 0.75000 1.00000
  Ag1 Ag 0.08931 0.91069 0.25000 1.00000
  Ag2 Ag 0.91069 0.08931 0.75000 1.00000
  B1 B 0.41501 0.09797 0.74510 1.00000
  B2 B 0.90203 0.58499 0.75490 1.00000
  B3 B 0.58499 0.90203 0.25490 1.00000
  B4 B 0.09797 0.41501 0.24510 1.00000
  O1 O 0.91652 0.49461 0.25166 1.00000
  O2 O 0.50539 0.08348 0.24834 1.00000
  O3 O 0.08348 0.50539 0.74834 1.00000
  O4 O 0.49461 0.91652 0.75166 1.00000
  O5 O 0.11202 0.24188 0.08619 1.00000
  O6 O 0.75812 0.88798 0.41381 1.00000
  O7 O 0.88798 0.75812 0.91381 1.00000
  O8 O 0.24188 0.11202 0.58619 1.00000
  O9 O 0.30812 0.51139 0.40781 1.00000
  O10 O 0.48861 0.69188 0.09219 1.00000
  O11 O 0.69188 0.48861 0.59219 1.00000
  O12 O 0.51139 0.30812 0.90781 1.00000
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