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PrTl2(GeO3)2

Alexandria ALEX

Alex-ID: agm004576573 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrTl2(GeO3)2
Alex-ID
agm004576573
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.59
ų
Cell a
6.2303
Å
Cell b
6.1762
Å
Cell c
7.2675
Å
α angle
118.03
°
β angle
90.00
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl2(GeO3)2
Pr
1.00 · 9.1%
Tl
2.00 · 18.2%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
-2.0227
eV/atom
Corrected total energy
-70.7498
eV
Raw total energy
-66.5360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4645
eV
DOS at Fermi level
1.7959
Total magnetisation
0.9163
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Tl8Ge5O14 Pr2Ge2O7 Ge Tl

Computed at

2022-06-24 14:03:05.141340

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: agm004576573).

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 agm004576573
data_agm004576573
_cell_length_a     6.23027
_cell_length_b     6.17618
_cell_length_c     7.26750
_cell_angle_alpha  118.02667
_cell_angle_beta   90.00000
_cell_angle_gamma  120.29013
_cell_volume       202.58809
_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
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70754 0.41509 0.16657 1.00000
  Tl2 Tl 0.29246 0.58491 0.83343 1.00000
  Ge1 Ge 0.95497 0.90993 0.78924 1.00000
  Ge2 Ge 0.04503 0.09007 0.21076 1.00000
  O1 O 0.76093 0.52185 0.65219 1.00000
  O2 O 0.19428 0.92371 0.23641 1.00000
  O3 O 0.27056 0.07629 0.76359 1.00000
  O4 O 0.80572 0.07629 0.76359 1.00000
  O5 O 0.72944 0.92371 0.23641 1.00000
  O6 O 0.23907 0.47815 0.34781 1.00000
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