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Tb2ZnAgO5

Alexandria ALEX

Alex-ID: agm005145167 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2ZnAgO5
Alex-ID
agm005145167
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
244.80
ų
Cell a
5.7171
Å
Cell b
6.5435
Å
Cell c
6.5435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnAgO5
Tb
4.00 · 22.2%
Zn
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-2.4393
eV/atom
Corrected total energy
-120.2785
eV
Raw total energy
-113.2555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0042
Total magnetisation
1.8531
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

ZnO Tb2O3 AgO

Computed at

2023-01-17 16:43:35.164316

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: agm005145167).

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 agm005145167
data_agm005145167
_cell_length_a     5.71715
_cell_length_b     6.54354
_cell_length_c     6.54354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.79631
_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
  Tb1 Tb 0.50000 0.67301 0.17301 1.00000
  Tb2 Tb 0.50000 0.17301 0.32699 1.00000
  Tb3 Tb 0.50000 0.82699 0.67301 1.00000
  Tb4 Tb 0.50000 0.32699 0.82699 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25482 0.13828 0.63828 1.00000
  O4 O 0.25482 0.86172 0.36172 1.00000
  O5 O 0.25482 0.36172 0.13828 1.00000
  O6 O 0.25482 0.63828 0.86172 1.00000
  O7 O 0.74518 0.13828 0.63828 1.00000
  O8 O 0.74518 0.63828 0.86172 1.00000
  O9 O 0.74518 0.86172 0.36172 1.00000
  O10 O 0.74518 0.36172 0.13828 1.00000
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