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Er6NiGe2H

Alexandria ALEX

Alex-ID: agm007307400 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Er6NiGe2H
Alex-ID
agm007307400
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
231.15
ų
Cell a
6.8887
Å
Cell b
6.8887
Å
Cell c
6.8887
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6NiGe2H
Er
6.00 · 60.0%
Ni
1.00 · 10.0%
Ge
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-48.4273
eV
Raw total energy
-48.4273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Er3Ni ErH2 ErNi Er5Ge3

Computed at

2024-07-09 23:40:52.609475

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: agm007307400).

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 agm007307400
data_agm007307400
_cell_length_a     6.88866
_cell_length_b     6.88866
_cell_length_c     6.88866
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       231.14774
_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 0.24596 0.24596 0.75404 1.00000
  Er2 Er 0.24596 0.75404 0.75404 1.00000
  Er3 Er 0.24596 0.75404 0.24596 1.00000
  Er4 Er 0.75404 0.24596 0.75404 1.00000
  Er5 Er 0.75404 0.24596 0.24596 1.00000
  Er6 Er 0.75404 0.75404 0.24596 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.25000 0.25000 0.25000 1.00000
  Ge2 Ge 0.75000 0.75000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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