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HEAS Data Platform · Materials Science Database

Er6Al3FeNi4Ge

Alexandria ALEX

Alex-ID: agm010628362 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Er6Al3FeNi4Ge
Alex-ID
agm010628362
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
286.89
ų
Cell a
8.9778
Å
Cell b
8.9778
Å
Cell c
4.1101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Al3FeNi4Ge
Er
6.00 · 40.0%
Al
3.00 · 20.0%
Fe
1.00 · 6.7%
Ni
4.00 · 26.7%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.5670
eV/atom
Corrected total energy
-83.3346
eV
Raw total energy
-83.3346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5082
Total magnetisation
1.1775
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Er2AlNi2 ErAlNi ErFe2 ErAlFe4 Er5Ge3

Computed at

2025-01-20 10:36:17

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: agm010628362).

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 agm010628362
data_agm010628362
_cell_length_a     8.97775
_cell_length_b     8.97775
_cell_length_c     4.11013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.89390
_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 0.36677 0.18339 0.50000 1.00000
  Er2 Er 0.81661 0.18339 0.50000 1.00000
  Er3 Er 0.81661 0.63323 0.50000 1.00000
  Er4 Er 0.07507 0.53754 0.00000 1.00000
  Er5 Er 0.46246 0.53754 0.00000 1.00000
  Er6 Er 0.46246 0.92493 0.00000 1.00000
  Al1 Al 0.79996 0.89998 0.00000 1.00000
  Al2 Al 0.10002 0.89998 0.00000 1.00000
  Al3 Al 0.10002 0.20004 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.62987 0.81494 0.50000 1.00000
  Ni3 Ni 0.18506 0.81494 0.50000 1.00000
  Ni4 Ni 0.18506 0.37013 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
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