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Tb(AsO)2

Alexandria ALEX

Alex-ID: agm005273735 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Tb(AsO)2
Alex-ID
agm005273735
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
378.10
ų
Cell a
8.0625
Å
Cell b
8.0625
Å
Cell c
8.0625
Å
α angle
118.59
°
β angle
118.59
°
γ angle
92.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(AsO)2
Tb
4.00 · 20.0%
As
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.6945
eV/atom
Formation energy
-1.5891
eV/atom
Corrected total energy
-127.1732
eV
Raw total energy
-121.5549
eV

Electronic Structure

Indirect band gap
0.1038
eV
Direct band gap
0.1871
eV
DOS at Fermi level
2.1664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1078_spg141

Decomposition

Tb3As5O12 Tb2O3 As

Computed at

2024-10-07 03:20:09

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: agm005273735).

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 agm005273735
data_agm005273735
_cell_length_a     8.06252
_cell_length_b     8.06252
_cell_length_c     8.06252
_cell_angle_alpha  118.59206
_cell_angle_beta   118.59206
_cell_angle_gamma  92.45643
_cell_volume       378.10333
_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 0.87500 0.12500 0.25000 1.00000
  Tb2 Tb 0.87500 0.62500 0.75000 1.00000
  Tb3 Tb 0.37500 0.12500 0.25000 1.00000
  Tb4 Tb 0.87500 0.12500 0.75000 1.00000
  As1 As 0.48733 0.15247 0.66514 1.00000
  As2 As 0.48733 0.82219 0.33486 1.00000
  As3 As 0.57219 0.73733 0.83486 1.00000
  As4 As 0.26267 0.42781 0.16514 1.00000
  As5 As 0.26267 0.09753 0.83486 1.00000
  As6 As 0.90247 0.73733 0.16514 1.00000
  As7 As 0.17781 0.51267 0.66514 1.00000
  As8 As 0.84753 0.51267 0.33486 1.00000
  O1 O 0.65270 0.31187 0.65917 1.00000
  O2 O 0.65270 0.99353 0.34083 1.00000
  O3 O 0.74353 0.90270 0.84083 1.00000
  O4 O 0.09730 0.25647 0.15917 1.00000
  O5 O 0.09730 0.93813 0.84083 1.00000
  O6 O 0.06187 0.90270 0.15917 1.00000
  O7 O 0.00647 0.34730 0.65917 1.00000
  O8 O 0.68813 0.34730 0.34083 1.00000
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