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Er4CuGe8

Alexandria ALEX

Alex-ID: agm005290407 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Er4CuGe8
Alex-ID
agm005290407
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
262.21
ų
Cell a
3.9511
Å
Cell b
4.0514
Å
Cell c
16.3806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CuGe8
Er
4.00 · 30.8%
Cu
1.00 · 7.7%
Ge
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-66.7802
eV
Raw total energy
-66.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_19_spg25

Decomposition

ErGe2 Er3(CuGe)4 Ge

Computed at

2023-05-06 13:42:43.771092

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: agm005290407).

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 agm005290407
data_agm005290407
_cell_length_a     3.95114
_cell_length_b     4.05138
_cell_length_c     16.38063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.21366
_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 0.00000 0.00000 0.09684 1.00000
  Er2 Er 0.00000 0.50000 0.61105 1.00000
  Er3 Er 0.50000 0.50000 0.39982 1.00000
  Er4 Er 0.50000 0.00000 0.89298 1.00000
  Cu1 Cu 0.00000 0.00000 0.32482 1.00000
  Ge1 Ge 0.00000 0.50000 0.23704 1.00000
  Ge2 Ge 0.00000 0.00000 0.74880 1.00000
  Ge3 Ge 0.50000 0.00000 0.23657 1.00000
  Ge4 Ge 0.50000 0.50000 0.75558 1.00000
  Ge5 Ge 0.00000 0.00000 0.46814 1.00000
  Ge6 Ge 0.00000 0.50000 0.94067 1.00000
  Ge7 Ge 0.50000 0.50000 0.04276 1.00000
  Ge8 Ge 0.50000 0.00000 0.56690 1.00000
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