Navigation

HEAS Data Platform · Materials Science Database

GdGe5

Alexandria ALEX

Alex-ID: agm001192532 · Space group: Cmmm (#65)

Basic Information

Formula
GdGe5
Alex-ID
agm001192532
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.72
ų
Cell a
3.7239
Å
Cell b
4.8493
Å
Cell c
7.1630
Å
α angle
109.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdGe5
Ge
5.00 · 83.3%
Gd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-37.8509
eV
Raw total energy
-37.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.7700
Total magnetisation
7.0724
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Gd3Ge5 Ge

Computed at

2021-05-15 19:08:22

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: agm001192532).

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 agm001192532
data_agm001192532
_cell_length_a     3.72387
_cell_length_b     4.84932
_cell_length_c     7.16305
_cell_angle_alpha  109.78525
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.71603
_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 0.65530 0.31060 1.00000
  Ge2 Ge 0.00000 0.34470 0.68940 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.18980 0.37959 1.00000
  Ge5 Ge 0.50000 0.81020 0.62041 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
Get direct link