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Gd2CoNi3Ge4

Alexandria ALEX

Alex-ID: agm079170705 · Space group: P-4m2 (#115)

Basic Information

Formula
Gd2CoNi3Ge4
Alex-ID
agm079170705
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
162.99
ų
Cell a
4.0857
Å
Cell b
4.0857
Å
Cell c
9.7635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2CoNi3Ge4
Gd
2.00 · 20.0%
Co
1.00 · 10.0%
Ni
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-77.7149
eV
Raw total energy
-77.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4286
Total magnetisation
-13.2546
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Gd(CoGe)2 Gd(NiGe)2

Computed at

2025-01-09 03:36:15

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: agm079170705).

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 agm079170705
data_agm079170705
_cell_length_a     4.08574
_cell_length_b     4.08574
_cell_length_c     9.76353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.98558
_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
  Gd1 Gd 0.00000 0.50000 0.25026 1.00000
  Gd2 Gd 0.50000 0.00000 0.74974 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.87132 1.00000
  Ni2 Ni 0.50000 0.00000 0.12868 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.62858 1.00000
  Ge2 Ge 0.50000 0.00000 0.37142 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.50000 0.50000 0.00000 1.00000
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