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TbSmGe2O7

Alexandria ALEX

Alex-ID: agm022052841 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
TbSmGe2O7
Alex-ID
agm022052841
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
163.66
ų
Cell a
5.8864
Å
Cell b
5.8864
Å
Cell c
5.0022
Å
α angle
82.76
°
β angle
97.24
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmGe2O7
Tb
1.00 · 9.1%
Sm
1.00 · 9.1%
Ge
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-3.0290
eV/atom
Corrected total energy
-86.6173
eV
Raw total energy
-81.7012
eV

Electronic Structure

Indirect band gap
3.8137
eV
Direct band gap
3.8137
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_0_spg5

Decomposition

Tb2Ge2O7 Sm2Ge2O7

Computed at

2024-12-29 00:26:55

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: agm022052841).

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 agm022052841
data_agm022052841
_cell_length_a     5.88643
_cell_length_b     5.88643
_cell_length_c     5.00219
_cell_angle_alpha  82.76253
_cell_angle_beta   97.23747
_cell_angle_gamma  74.84038
_cell_volume       163.65944
_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
  Tb1 Tb 0.69178 0.69178 0.50000 1.00000
  Sm1 Sm 0.30179 0.30179 0.50000 1.00000
  Ge1 Ge 0.22772 0.77941 0.91034 1.00000
  Ge2 Ge 0.77941 0.22772 0.08966 1.00000
  O1 O 0.40636 0.90745 0.71246 1.00000
  O2 O 0.90745 0.40636 0.28754 1.00000
  O3 O 0.07301 0.61911 0.71587 1.00000
  O4 O 0.61911 0.07301 0.28413 1.00000
  O5 O 0.04105 0.04105 0.00000 1.00000
  O6 O 0.60570 0.39049 0.77732 1.00000
  O7 O 0.39049 0.60570 0.22268 1.00000
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