Navigation

HEAS Data Platform · Materials Science Database

Gd2Cu(GeO3)4

Alexandria ALEX

Alex-ID: agm005288418 · Space group: P-1 (#2)

Basic Information

Formula
Gd2Cu(GeO3)4
Alex-ID
agm005288418
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.42
ų
Cell a
4.9896
Å
Cell b
7.3720
Å
Cell c
8.1242
Å
α angle
113.94
°
β angle
86.52
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Cu(GeO3)4
Gd
2.00 · 10.5%
Cu
1.00 · 5.3%
Ge
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.4904
eV/atom
Corrected total energy
-157.6063
eV
Raw total energy
-149.1788
eV

Electronic Structure

Indirect band gap
0.8622
eV
Direct band gap
0.9754
eV
DOS at Fermi level
-0.0753
Total magnetisation
14.9978
μB

Additional Information

Prototype ID

AB2C4D12_10_spg2

Decomposition

CuO Gd2Ge2O7 GeO2

Computed at

2022-12-12 12:37:01.441599

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: agm005288418).

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 agm005288418
data_agm005288418
_cell_length_a     4.98962
_cell_length_b     7.37196
_cell_length_c     8.12424
_cell_angle_alpha  113.93803
_cell_angle_beta   86.51673
_cell_angle_gamma  103.47171
_cell_volume       265.42479
_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
  Gd1 Gd 0.95500 0.77018 0.54940 1.00000
  Gd2 Gd 0.04500 0.22982 0.45060 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.41915 0.61486 0.79851 1.00000
  Ge2 Ge 0.58085 0.38514 0.20149 1.00000
  Ge3 Ge 0.54160 0.17251 0.77882 1.00000
  Ge4 Ge 0.45840 0.82749 0.22118 1.00000
  O1 O 0.74241 0.77793 0.81014 1.00000
  O2 O 0.25759 0.22207 0.18986 1.00000
  O3 O 0.73431 0.31557 0.98842 1.00000
  O4 O 0.26569 0.68443 0.01158 1.00000
  O5 O 0.79176 0.42326 0.38236 1.00000
  O6 O 0.20824 0.57674 0.61764 1.00000
  O7 O 0.75253 0.00085 0.20054 1.00000
  O8 O 0.24747 0.99915 0.79946 1.00000
  O9 O 0.42660 0.34598 0.70901 1.00000
  O10 O 0.57340 0.65402 0.29099 1.00000
  O11 O 0.77166 0.06724 0.61482 1.00000
  O12 O 0.22834 0.93276 0.38518 1.00000
Get direct link