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ErCo(NiGe2)2

Alexandria ALEX

Alex-ID: agm004789179 · Space group: R-3m (#166)

Basic Information

Formula
ErCo(NiGe2)2
Alex-ID
agm004789179
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.72
ų
Cell a
4.0702
Å
Cell b
4.0702
Å
Cell c
8.8035
Å
α angle
76.63
°
β angle
76.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo(NiGe2)2
Er
1.00 · 12.5%
Co
1.00 · 12.5%
Ni
2.00 · 25.0%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-44.2473
eV
Raw total energy
-44.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
4.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ErNiGe3 Er(Co2Ge3)2 Er(NiGe)2 NiGe

Computed at

2022-07-13 14:10:29.684282

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: agm004789179).

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 agm004789179
data_agm004789179
_cell_length_a     4.07018
_cell_length_b     4.07018
_cell_length_c     8.80349
_cell_angle_alpha  76.63410
_cell_angle_beta   76.63410
_cell_angle_gamma  60.00000
_cell_volume       121.72010
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.76506 0.76506 0.70482 1.00000
  Ni2 Ni 0.23494 0.23494 0.29518 1.00000
  Ge1 Ge 0.39959 0.39959 0.80124 1.00000
  Ge2 Ge 0.86970 0.86970 0.39089 1.00000
  Ge3 Ge 0.13030 0.13030 0.60911 1.00000
  Ge4 Ge 0.60041 0.60041 0.19876 1.00000
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