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Er2Cu(GeO4)2

Alexandria ALEX

Alex-ID: agm005247970 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Er2Cu(GeO4)2
Alex-ID
agm005247970
Elements
4
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
316.56
ų
Cell a
8.8843
Å
Cell b
8.8843
Å
Cell c
5.1525
Å
α angle
74.20
°
β angle
74.20
°
γ angle
115.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cu(GeO4)2
Er
4.00 · 15.4%
Cu
2.00 · 7.7%
Ge
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-2.7158
eV/atom
Corrected total energy
-194.9839
eV
Raw total energy
-183.7472
eV

Electronic Structure

Indirect band gap
0.5796
eV
Direct band gap
0.6914
eV
DOS at Fermi level
-0.2434
Total magnetisation
1.9821
μB

Additional Information

Prototype ID

AB2C2D8_22_spg8

Decomposition

CuO Er2Ge2O7

Computed at

2023-05-10 21:27:04.188395

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: agm005247970).

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 agm005247970
data_agm005247970
_cell_length_a     8.88433
_cell_length_b     8.88433
_cell_length_c     5.15248
_cell_angle_alpha  74.20233
_cell_angle_beta   74.20233
_cell_angle_gamma  115.29524
_cell_volume       316.55791
_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
  Er1 Er 0.31255 0.55184 0.77595 1.00000
  Er2 Er 0.55184 0.31255 0.77595 1.00000
  Er3 Er 0.04757 0.80696 0.32971 1.00000
  Er4 Er 0.80696 0.04757 0.32971 1.00000
  Cu1 Cu 0.92333 0.33710 0.63142 1.00000
  Cu2 Cu 0.33710 0.92333 0.63142 1.00000
  Ge1 Ge 0.15053 0.15053 0.64292 1.00000
  Ge2 Ge 0.89461 0.47103 0.07855 1.00000
  Ge3 Ge 0.47103 0.89461 0.07855 1.00000
  Ge4 Ge 0.66275 0.66275 0.02022 1.00000
  O1 O 0.10082 0.63584 0.07123 1.00000
  O2 O 0.63584 0.10082 0.07123 1.00000
  O3 O 0.04203 0.22971 0.44670 1.00000
  O4 O 0.22971 0.04203 0.44670 1.00000
  O5 O 0.48992 0.48992 0.97305 1.00000
  O6 O 0.74966 0.26697 0.44321 1.00000
  O7 O 0.26697 0.74966 0.44321 1.00000
  O8 O 0.75140 0.56759 0.24963 1.00000
  O9 O 0.56759 0.75140 0.24963 1.00000
  O10 O 0.33729 0.33729 0.64805 1.00000
  O11 O 0.83202 0.83202 0.64924 1.00000
  O12 O 0.84390 0.50347 0.75305 1.00000
  O13 O 0.50347 0.84390 0.75305 1.00000
  O14 O 0.99399 0.99399 0.03136 1.00000
  O15 O 0.01164 0.34989 0.93051 1.00000
  O16 O 0.34989 0.01164 0.93051 1.00000
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