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YTl2(GeO3)2

Alexandria ALEX

Alex-ID: agm004576558 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
YTl2(GeO3)2
Alex-ID
agm004576558
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.93
ų
Cell a
6.0979
Å
Cell b
6.0736
Å
Cell c
7.1002
Å
α angle
117.65
°
β angle
90.00
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTl2(GeO3)2
Y
1.00 · 9.1%
Tl
2.00 · 18.2%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-2.0589
eV/atom
Corrected total energy
-72.8272
eV
Raw total energy
-68.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5325
eV
DOS at Fermi level
1.2088
Total magnetisation
0.9673
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Tl8Ge5O14 Y2Ge2O7 Ge Tl

Computed at

2022-06-24 14:39:17.491766

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: agm004576558).

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 agm004576558
data_agm004576558
_cell_length_a     6.09795
_cell_length_b     6.07361
_cell_length_c     7.10020
_cell_angle_alpha  117.64528
_cell_angle_beta   90.00000
_cell_angle_gamma  120.13263
_cell_volume       191.92995
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70838 0.41677 0.16632 1.00000
  Tl2 Tl 0.29162 0.58323 0.83368 1.00000
  Ge1 Ge 0.94744 0.89489 0.78129 1.00000
  Ge2 Ge 0.05256 0.10511 0.21871 1.00000
  O1 O 0.75264 0.50528 0.65664 1.00000
  O2 O 0.20978 0.94311 0.24987 1.00000
  O3 O 0.26668 0.05689 0.75013 1.00000
  O4 O 0.79022 0.05689 0.75013 1.00000
  O5 O 0.73332 0.94311 0.24987 1.00000
  O6 O 0.24736 0.49472 0.34336 1.00000
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