Navigation

HEAS Data Platform · Materials Science Database

Tb3Ce(Ge2O7)2

Alexandria ALEX

Alex-ID: agm020902780 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Tb3Ce(Ge2O7)2
Alex-ID
agm020902780
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.32
ų
Cell a
5.0054
Å
Cell b
5.8833
Å
Cell c
11.7130
Å
α angle
75.97
°
β angle
79.01
°
γ angle
82.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce(Ge2O7)2
Tb
3.00 · 13.6%
Ce
1.00 · 4.5%
Ge
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-3.0190
eV/atom
Corrected total energy
-174.1327
eV
Raw total energy
-164.3006
eV

Electronic Structure

Indirect band gap
0.0468
eV
Direct band gap
0.0476
eV
DOS at Fermi level
3.6291
Total magnetisation
0.9586
μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

CeO2 Tb2Ge2O7 Ge GeO2

Computed at

2024-12-05 17:13:34

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: agm020902780).

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 agm020902780
data_agm020902780
_cell_length_a     5.00545
_cell_length_b     5.88334
_cell_length_c     11.71301
_cell_angle_alpha  75.97296
_cell_angle_beta   79.00552
_cell_angle_gamma  82.70145
_cell_volume       327.32095
_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 0.99503 0.95371 0.34893 1.00000
  Tb2 Tb 0.00457 0.02731 0.65320 1.00000
  Tb3 Tb 0.99525 0.53635 0.15878 1.00000
  Ce1 Ce 0.00580 0.44056 0.85278 1.00000
  Ge1 Ge 0.41791 0.88804 0.88910 1.00000
  Ge2 Ge 0.40490 0.38627 0.38722 1.00000
  Ge3 Ge 0.59383 0.60713 0.60976 1.00000
  Ge4 Ge 0.58360 0.11594 0.11467 1.00000
  O1 O 0.50441 0.06534 0.97977 1.00000
  O2 O 0.49386 0.54260 0.48456 1.00000
  O3 O 0.22161 0.09927 0.79576 1.00000
  O4 O 0.20609 0.61170 0.30135 1.00000
  O5 O 0.22191 0.65369 0.97034 1.00000
  O6 O 0.20981 0.14591 0.46086 1.00000
  O7 O 0.78938 0.37217 0.68963 1.00000
  O8 O 0.77936 0.88112 0.19516 1.00000
  O9 O 0.79263 0.84940 0.54335 1.00000
  O10 O 0.77916 0.36096 0.05213 1.00000
  O11 O 0.72960 0.79596 0.80708 1.00000
  O12 O 0.71909 0.29295 0.30724 1.00000
  O13 O 0.28410 0.68597 0.69796 1.00000
  O14 O 0.26809 0.18765 0.20040 1.00000
Get direct link