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Tb2Ce4Ge3O2

Alexandria ALEX

Alex-ID: agm004489082 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Ce4Ge3O2
Alex-ID
agm004489082
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.02
ų
Cell a
4.6222
Å
Cell b
4.6222
Å
Cell c
12.5112
Å
α angle
100.64
°
β angle
100.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce4Ge3O2
Tb
2.00 · 18.2%
Ce
4.00 · 36.4%
Ge
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-1.5660
eV/atom
Corrected total energy
-73.9943
eV
Raw total energy
-72.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
18.6386
Total magnetisation
2.9259
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

CeO TbCeGe Ce4Ge3 Tb2O3

Computed at

2022-06-18 05:13:19.832768

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: agm004489082).

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 agm004489082
data_agm004489082
_cell_length_a     4.62220
_cell_length_b     4.62220
_cell_length_c     12.51121
_cell_angle_alpha  100.64494
_cell_angle_beta   100.64494
_cell_angle_gamma  90.00000
_cell_volume       258.01664
_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 0.29893 0.29893 0.59785 1.00000
  Tb2 Tb 0.70107 0.70107 0.40215 1.00000
  Ce1 Ce 0.41839 0.91840 0.83679 1.00000
  Ce2 Ce 0.91839 0.41840 0.83679 1.00000
  Ce3 Ce 0.08161 0.58160 0.16321 1.00000
  Ce4 Ce 0.58161 0.08160 0.16321 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17562 0.17562 0.35124 1.00000
  Ge3 Ge 0.82438 0.82438 0.64876 1.00000
  O1 O 0.39555 0.39555 0.79110 1.00000
  O2 O 0.60445 0.60445 0.20890 1.00000
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