Navigation

HEAS Data Platform · Materials Science Database

Cd2CuGeO5

Alexandria ALEX

Alex-ID: agm005149160 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cd2CuGeO5
Alex-ID
agm005149160
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
221.43
ų
Cell a
3.0864
Å
Cell b
6.4146
Å
Cell c
11.5229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CuGeO5
Cd
4.00 · 22.2%
Cu
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-1.4017
eV/atom
Corrected total energy
-96.0614
eV
Raw total energy
-89.0385
eV

Electronic Structure

Indirect band gap
0.0236
eV
Direct band gap
0.0372
eV
DOS at Fermi level
4.2650
Total magnetisation
2.0668
μB

Additional Information

Prototype ID

ABC2D5_215_spg36

Decomposition

Cd2GeO4 CuO

Computed at

2023-01-17 12:14:38.328569

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: agm005149160).

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 agm005149160
data_agm005149160
_cell_length_a     3.08643
_cell_length_b     6.41460
_cell_length_c     11.52295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.92069
_cell_volume       221.43352
_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
  Cd1 Cd 0.84744 0.69489 0.78160 1.00000
  Cd2 Cd 0.07047 0.14094 0.66385 1.00000
  Cd3 Cd 0.15256 0.30511 0.28160 1.00000
  Cd4 Cd 0.92953 0.85906 0.16385 1.00000
  Cu1 Cu 0.54059 0.08119 0.94077 1.00000
  Cu2 Cu 0.45941 0.91881 0.44077 1.00000
  Ge1 Ge 0.76218 0.52436 0.52673 1.00000
  Ge2 Ge 0.23782 0.47564 0.02673 1.00000
  O1 O 0.38534 0.77069 0.02191 1.00000
  O2 O 0.72237 0.44474 0.91874 1.00000
  O3 O 0.48618 0.97235 0.78386 1.00000
  O4 O 0.25669 0.51339 0.64859 1.00000
  O5 O 0.91256 0.82512 0.53794 1.00000
  O6 O 0.61466 0.22931 0.52191 1.00000
  O7 O 0.27763 0.55526 0.41874 1.00000
  O8 O 0.51382 0.02765 0.28386 1.00000
  O9 O 0.74331 0.48661 0.14859 1.00000
  O10 O 0.08744 0.17488 0.03794 1.00000
Get direct link