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PmTl(IO4)2

Alexandria ALEX

Alex-ID: agm004879352 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PmTl(IO4)2
Alex-ID
agm004879352
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
238.78
ų
Cell a
6.0560
Å
Cell b
6.0560
Å
Cell c
8.2911
Å
α angle
68.58
°
β angle
68.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTl(IO4)2
Pm
1.00 · 8.3%
Tl
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-1.3141
eV/atom
Corrected total energy
-65.6519
eV
Raw total energy
-60.0336
eV

Electronic Structure

Indirect band gap
0.3292
eV
Direct band gap
0.3456
eV
DOS at Fermi level
0.6494
Total magnetisation
2.0099
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Tl(IO3)3 Tl6IO12 Tl2(IO3)3 PmIO4

Computed at

2023-01-03 06:22:11.977382

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: agm004879352).

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 agm004879352
data_agm004879352
_cell_length_a     6.05600
_cell_length_b     6.05600
_cell_length_c     8.29114
_cell_angle_alpha  68.57954
_cell_angle_beta   68.57954
_cell_angle_gamma  60.00000
_cell_volume       238.77865
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  I1 I 0.26200 0.26200 0.21401 1.00000
  I2 I 0.73800 0.73800 0.78599 1.00000
  O1 O 0.18270 0.18270 0.45189 1.00000
  O2 O 0.60082 0.24735 0.17385 1.00000
  O3 O 0.81730 0.81730 0.54811 1.00000
  O4 O 0.97799 0.60082 0.17385 1.00000
  O5 O 0.02201 0.39918 0.82615 1.00000
  O6 O 0.24735 0.97799 0.17385 1.00000
  O7 O 0.75265 0.02201 0.82615 1.00000
  O8 O 0.39918 0.75265 0.82615 1.00000
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