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TbHo(AsO4)2

Alexandria ALEX

Alex-ID: agm067875002 · Space group: C2 (#5)

Basic Information

Formula
TbHo(AsO4)2
Alex-ID
agm067875002
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
160.81
ų
Cell a
4.5957
Å
Cell b
4.5957
Å
Cell c
8.0562
Å
α angle
89.79
°
β angle
89.79
°
γ angle
70.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo(AsO4)2
Tb
1.00 · 8.3%
Ho
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-2.7862
eV/atom
Corrected total energy
-91.6099
eV
Raw total energy
-85.9916
eV

Electronic Structure

Indirect band gap
3.7240
eV
Direct band gap
3.9692
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TbAsO4 HoAsO4

Computed at

2024-10-09 12:48:24.541789

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: agm067875002).

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 agm067875002
data_agm067875002
_cell_length_a     4.59570
_cell_length_b     4.59570
_cell_length_c     8.05616
_cell_angle_alpha  89.79078
_cell_angle_beta   89.79078
_cell_angle_gamma  70.92889
_cell_volume       160.80908
_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 0.06894 0.93106 0.00000 1.00000
  Ho1 Ho 0.06878 0.93122 0.50000 1.00000
  As1 As 0.61662 0.60919 0.74823 1.00000
  As2 As 0.39081 0.38338 0.25177 1.00000
  O1 O 0.76230 0.13915 0.25242 1.00000
  O2 O 0.63215 0.80098 0.56583 1.00000
  O3 O 0.63115 0.79448 0.93235 1.00000
  O4 O 0.20552 0.36885 0.06765 1.00000
  O5 O 0.19902 0.36785 0.43417 1.00000
  O6 O 0.33930 0.77539 0.25213 1.00000
  O7 O 0.86085 0.23770 0.74758 1.00000
  O8 O 0.22461 0.66070 0.74787 1.00000
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