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Gd2Ni7

Alexandria ALEX

Alex-ID: agm003223293 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Gd2Ni7
Alex-ID
agm003223293
Elements
2
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.01
ų
Cell a
12.4474
Å
Cell b
12.4474
Å
Cell c
12.4474
Å
α angle
22.98
°
β angle
22.98
°
γ angle
22.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Ni7
Ni
14.00 · 77.8%
Gd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3668
eV/atom
Corrected total energy
-143.9008
eV
Raw total energy
-143.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1749
Total magnetisation
2.1477
μB

Additional Information

Prototype ID

A2B7_12_spg166

Decomposition

Gd2Ni7

Computed at

2021-12-23 16:25:09

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: agm003223293).

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 agm003223293
data_agm003223293
_cell_length_a     12.44738
_cell_length_b     12.44738
_cell_length_c     12.44738
_cell_angle_alpha  22.98141
_cell_angle_beta   22.98140
_cell_angle_gamma  22.98141
_cell_volume       258.01053
_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
  Ni1 Ni 0.72165 0.72165 0.72165 1.00000
  Ni2 Ni 0.38803 0.38803 0.38803 1.00000
  Ni3 Ni 0.10883 0.60953 0.60953 1.00000
  Ni4 Ni 0.60953 0.10883 0.60953 1.00000
  Ni5 Ni 0.39047 0.39047 0.89117 1.00000
  Ni6 Ni 0.61197 0.61197 0.61197 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.89117 0.39047 0.39047 1.00000
  Ni9 Ni 0.50000 0.50000 0.50000 1.00000
  Ni10 Ni 0.39047 0.89117 0.39047 1.00000
  Ni11 Ni 0.27835 0.27835 0.27835 1.00000
  Ni12 Ni 0.60953 0.60953 0.10883 1.00000
  Ni13 Ni 0.00000 0.50000 0.50000 1.00000
  Ni14 Ni 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.94951 0.94951 0.94951 1.00000
  Gd2 Gd 0.14713 0.14713 0.14713 1.00000
  Gd3 Gd 0.05049 0.05049 0.05049 1.00000
  Gd4 Gd 0.85287 0.85287 0.85287 1.00000
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