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Ho3TlO6

Alexandria ALEX

Alex-ID: agm003570945 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ho3TlO6
Alex-ID
agm003570945
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
281.79
ų
Cell a
5.6365
Å
Cell b
7.1637
Å
Cell c
7.1637
Å
α angle
103.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlO6
Ho
6.00 · 30.0%
Tl
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-3.2576
eV/atom
Corrected total energy
-156.8547
eV
Raw total energy
-148.4272
eV

Electronic Structure

Indirect band gap
1.4299
eV
Direct band gap
1.5291
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

Ho2O3 Tl2O3

Computed at

2022-03-31 17:41:50.502950

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: agm003570945).

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 agm003570945
data_agm003570945
_cell_length_a     5.63649
_cell_length_b     7.16373
_cell_length_c     7.16373
_cell_angle_alpha  103.04659
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.79242
_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
  Ho1 Ho 0.47419 0.90852 0.69727 1.00000
  Ho2 Ho 0.97419 0.69727 0.90852 1.00000
  Ho3 Ho 0.41801 0.40115 0.59885 1.00000
  Ho4 Ho 0.91801 0.59885 0.40115 1.00000
  Ho5 Ho 0.97419 0.09148 0.30273 1.00000
  Ho6 Ho 0.47419 0.30273 0.09148 1.00000
  Tl1 Tl 0.98198 0.18185 0.81815 1.00000
  Tl2 Tl 0.48198 0.81815 0.18185 1.00000
  O1 O 0.19457 0.68050 0.64036 1.00000
  O2 O 0.69457 0.64036 0.68050 1.00000
  O3 O 0.20832 0.43915 0.90036 1.00000
  O4 O 0.70832 0.90036 0.43915 1.00000
  O5 O 0.21522 0.02176 0.97824 1.00000
  O6 O 0.61599 0.21970 0.78030 1.00000
  O7 O 0.11599 0.78030 0.21970 1.00000
  O8 O 0.71522 0.97824 0.02176 1.00000
  O9 O 0.20832 0.09964 0.56085 1.00000
  O10 O 0.70832 0.56085 0.09964 1.00000
  O11 O 0.19457 0.35964 0.31950 1.00000
  O12 O 0.69457 0.31950 0.35964 1.00000
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