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TmZrO4

Alexandria ALEX

Alex-ID: agm002174136 · Space group: I4_1/a (#88)

Basic Information

Formula
TmZrO4
Alex-ID
agm002174136
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
147.85
ų
Cell a
5.3880
Å
Cell b
5.3880
Å
Cell c
6.3603
Å
α angle
115.06
°
β angle
115.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZrO4
Tm
2.00 · 16.7%
O
8.00 · 66.7%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-3.5232
eV/atom
Corrected total energy
-107.9835
eV
Raw total energy
-102.3652
eV

Electronic Structure

Indirect band gap
0.0323
eV
Direct band gap
0.0354
eV
DOS at Fermi level
0.1967
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ZrO2 TmO2

Computed at

2018-06-16 00:30:50

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: agm002174136).

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 agm002174136
data_agm002174136
_cell_length_a     5.38796
_cell_length_b     5.38796
_cell_length_c     6.36033
_cell_angle_alpha  115.05956
_cell_angle_beta   115.05956
_cell_angle_gamma  90.00000
_cell_volume       147.85066
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  O1 O 0.35926 0.82680 0.20965 1.00000
  O2 O 0.39961 0.36715 0.29035 1.00000
  O3 O 0.17320 0.14961 0.79035 1.00000
  O4 O 0.63285 0.10926 0.70965 1.00000
  O5 O 0.61715 0.64074 0.79035 1.00000
  O6 O 0.07680 0.60039 0.70965 1.00000
  O7 O 0.89074 0.92320 0.29035 1.00000
  O8 O 0.85039 0.38285 0.20965 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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