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Er6Ni8Ge

Alexandria ALEX

Alex-ID: agm072109729 · Space group: P1 (#1)

Basic Information

Formula
Er6Ni8Ge
Alex-ID
agm072109729
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
268.49
ų
Cell a
5.0634
Å
Cell b
6.5079
Å
Cell c
8.8584
Å
α angle
100.06
°
β angle
107.11
°
γ angle
98.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Ni8Ge
Er
6.00 · 40.0%
Ni
8.00 · 53.3%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-0.4342
eV/atom
Corrected total energy
-84.7779
eV
Raw total energy
-84.7779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
10.7756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1061_spg1

Decomposition

ErNiGe ErNi2 ErNi

Computed at

2024-10-06 22:26:45.671969

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: agm072109729).

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 agm072109729
data_agm072109729
_cell_length_a     5.06335
_cell_length_b     6.50789
_cell_length_c     8.85839
_cell_angle_alpha  100.05696
_cell_angle_beta   107.11423
_cell_angle_gamma  98.47267
_cell_volume       268.49293
_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 0.05106 0.17420 0.10293 1.00000
  Er2 Er 0.27358 0.58035 0.67106 1.00000
  Er3 Er 0.13609 0.65199 0.02545 1.00000
  Er4 Er 0.62577 0.46895 0.40564 1.00000
  Er5 Er 0.42418 0.14278 0.81632 1.00000
  Er6 Er 0.45286 0.96273 0.42604 1.00000
  Ni1 Ni 0.63555 0.80308 0.96079 1.00000
  Ni2 Ni 0.99365 0.87738 0.53120 1.00000
  Ni3 Ni 0.89082 0.23270 0.69380 1.00000
  Ni4 Ni 0.82400 0.83081 0.24364 1.00000
  Ni5 Ni 0.56280 0.09851 0.15608 1.00000
  Ni6 Ni 0.03674 0.20646 0.43033 1.00000
  Ni7 Ni 0.61653 0.46475 0.08863 1.00000
  Ni8 Ni 0.09120 0.56204 0.32935 1.00000
  Ge1 Ge 0.84605 0.86588 0.75768 1.00000
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