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Er3ZnCo2

Alexandria ALEX

Alex-ID: agm037858703 · Space group: P-3m1 (#164)

Basic Information

Formula
Er3ZnCo2
Alex-ID
agm037858703
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
115.29
ų
Cell a
4.7456
Å
Cell b
4.7456
Å
Cell c
5.9111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ZnCo2
Er
3.00 · 50.0%
Zn
1.00 · 16.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.2268
eV/atom
Corrected total energy
-30.5754
eV
Raw total energy
-30.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5346
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

Er4ZnCo Er2ZnCo2 Er5Co2

Computed at

2025-04-13 14:31:20

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: agm037858703).

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 agm037858703
data_agm037858703
_cell_length_a     4.74561
_cell_length_b     4.74561
_cell_length_c     5.91109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.28733
_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 0.66667 0.33333 0.31678 1.00000
  Er3 Er 0.33333 0.66667 0.68322 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.82935 1.00000
  Co2 Co 0.33333 0.66667 0.17065 1.00000
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