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Gd5Ge

Alexandria ALEX

Alex-ID: agm001192533 · Space group: Cmmm (#65)

Basic Information

Formula
Gd5Ge
Alex-ID
agm001192533
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.22
ų
Cell a
5.5251
Å
Cell b
5.5586
Å
Cell c
6.2880
Å
α angle
116.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd5Ge
Ge
1.00 · 16.7%
Gd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-75.6667
eV
Raw total energy
-75.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.0395
Total magnetisation
7.0415
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Gd4Ge3 Gd

Computed at

2021-05-16 08:05:57

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: agm001192533).

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 agm001192533
data_agm001192533
_cell_length_a     5.52505
_cell_length_b     5.55857
_cell_length_c     6.28796
_cell_angle_alpha  116.23163
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.22450
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Gd1 Gd 0.50000 0.15332 0.30664 1.00000
  Gd2 Gd 0.00000 0.34462 0.68925 1.00000
  Gd3 Gd 0.50000 0.50000 0.00000 1.00000
  Gd4 Gd 0.00000 0.65538 0.31075 1.00000
  Gd5 Gd 0.50000 0.84668 0.69336 1.00000
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