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Er3Zn7Co2

Alexandria ALEX

Alex-ID: agm024991987 · Space group: R-3m (#166)

Basic Information

Formula
Er3Zn7Co2
Alex-ID
agm024991987
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.23
ų
Cell a
9.0501
Å
Cell b
9.0501
Å
Cell c
9.0501
Å
α angle
33.88
°
β angle
33.88
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn7Co2
Er
3.00 · 25.0%
Zn
7.00 · 58.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-39.6554
eV
Raw total energy
-39.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0385
Total magnetisation
2.0567
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

ErCo3 ErZn3

Computed at

2025-05-15 22:08:30

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: agm024991987).

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 agm024991987
data_agm024991987
_cell_length_a     9.05014
_cell_length_b     9.05014
_cell_length_c     9.05014
_cell_angle_alpha  33.87532
_cell_angle_beta   33.87532
_cell_angle_gamma  33.87532
_cell_volume       205.23478
_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
  Er2 Er 0.14100 0.14100 0.14100 1.00000
  Er3 Er 0.85900 0.85900 0.85900 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07653 0.57915 0.57915 1.00000
  Zn3 Zn 0.57915 0.57915 0.07653 1.00000
  Zn4 Zn 0.57915 0.07653 0.57915 1.00000
  Zn5 Zn 0.92347 0.42085 0.42085 1.00000
  Zn6 Zn 0.42085 0.92347 0.42085 1.00000
  Zn7 Zn 0.42085 0.42085 0.92347 1.00000
  Co1 Co 0.33365 0.33365 0.33365 1.00000
  Co2 Co 0.66635 0.66635 0.66635 1.00000
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