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Tm2NiGeO6

Alexandria ALEX

Alex-ID: agm002365697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm2NiGeO6
Alex-ID
agm002365697
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.27
ų
Cell a
5.3346
Å
Cell b
5.4733
Å
Cell c
5.3946
Å
α angle
58.72
°
β angle
60.42
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2NiGeO6
Ni
1.00 · 10.0%
Ge
1.00 · 10.0%
Tm
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-2.8190
eV/atom
Corrected total energy
-77.2832
eV
Raw total energy
-70.9055
eV

Electronic Structure

Indirect band gap
3.4247
eV
Direct band gap
3.4763
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Ni2GeO4 Tm2GeO5 Tm2O3

Computed at

2019-02-16 18:37:00

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: agm002365697).

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 agm002365697
data_agm002365697
_cell_length_a     5.33459
_cell_length_b     5.47331
_cell_length_c     5.39461
_cell_angle_alpha  58.72246
_cell_angle_beta   60.41755
_cell_angle_gamma  60.82852
_cell_volume       111.26688
_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
  Ni1 Ni 0.00038 0.00039 0.00040 1.00000
  Ge1 Ge 0.50040 0.50039 0.50040 1.00000
  Tm1 Tm 0.75133 0.72056 0.77742 1.00000
  Tm2 Tm 0.24926 0.28024 0.22338 1.00000
  O1 O 0.26795 0.85328 0.61362 1.00000
  O2 O 0.81515 0.66929 0.19158 1.00000
  O3 O 0.67501 0.33102 0.80963 1.00000
  O4 O 0.32572 0.66972 0.19124 1.00000
  O5 O 0.18559 0.33157 0.80916 1.00000
  O6 O 0.73312 0.14753 0.38718 1.00000
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