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TbYZr2O7

Alexandria ALEX

Alex-ID: agm021762863 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbYZr2O7
Alex-ID
agm021762863
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
298.39
ų
Cell a
7.5004
Å
Cell b
7.5004
Å
Cell c
7.5004
Å
α angle
120.05
°
β angle
119.94
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYZr2O7
Tb
2.00 · 9.1%
Y
2.00 · 9.1%
Zr
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-3.8624
eV/atom
Corrected total energy
-210.7713
eV
Raw total energy
-200.9392
eV

Electronic Structure

Indirect band gap
2.6965
eV
Direct band gap
2.6965
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Y4Zr3O12 Tb4Zr3O12 ZrO2

Computed at

2024-12-09 07:08:03.126510

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: agm021762863).

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 agm021762863
data_agm021762863
_cell_length_a     7.50043
_cell_length_b     7.50043
_cell_length_c     7.50043
_cell_angle_alpha  120.05135
_cell_angle_beta   119.93760
_cell_angle_gamma  90.00960
_cell_volume       298.38673
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37588 0.12588 0.25000 1.00000
  O2 O 0.62412 0.87412 0.75000 1.00000
  O3 O 0.34015 0.59015 0.75000 1.00000
  O4 O 0.90911 0.15911 0.75000 1.00000
  O5 O 0.34047 0.15933 0.74977 1.00000
  O6 O 0.90956 0.59070 0.75023 1.00000
  O7 O 0.34047 0.59070 0.18114 1.00000
  O8 O 0.90956 0.15933 0.31886 1.00000
  O9 O 0.65985 0.40985 0.25000 1.00000
  O10 O 0.09089 0.84089 0.25000 1.00000
  O11 O 0.65953 0.84067 0.25023 1.00000
  O12 O 0.09044 0.40930 0.24977 1.00000
  O13 O 0.65953 0.40930 0.81886 1.00000
  O14 O 0.09044 0.84067 0.68114 1.00000
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