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Cs2Tm(GeO3)2

Alexandria ALEX

Alex-ID: agm004569770 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Tm(GeO3)2
Alex-ID
agm004569770
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.93
ų
Cell a
6.1511
Å
Cell b
6.1512
Å
Cell c
7.0588
Å
α angle
115.82
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tm(GeO3)2
Cs
2.00 · 18.2%
Tm
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-2.4039
eV/atom
Corrected total energy
-71.6113
eV
Raw total energy
-67.3975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5525
eV
DOS at Fermi level
1.4455
Total magnetisation
0.9226
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Cs2GeO3 Cs3Tm(GeO3)3 Tm2O3 Ge

Computed at

2022-06-25 19:32:53.937635

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: agm004569770).

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 agm004569770
data_agm004569770
_cell_length_a     6.15113
_cell_length_b     6.15125
_cell_length_c     7.05881
_cell_angle_alpha  115.81611
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99939
_cell_volume       199.93280
_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
  Cs1 Cs 0.72008 0.44016 0.16032 1.00000
  Cs2 Cs 0.27992 0.55984 0.83968 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.92440 0.84879 0.77310 1.00000
  Ge2 Ge 0.07560 0.15121 0.22690 1.00000
  O1 O 0.74305 0.48610 0.71108 1.00000
  O2 O 0.25678 0.03146 0.28857 1.00000
  O3 O 0.22531 0.96854 0.71143 1.00000
  O4 O 0.74322 0.96854 0.71143 1.00000
  O5 O 0.77469 0.03146 0.28857 1.00000
  O6 O 0.25695 0.51390 0.28892 1.00000
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