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Er4CoIr2

Alexandria ALEX

Alex-ID: agm006016004 · Space group: R-3m (#166)

Basic Information

Formula
Er4CoIr2
Alex-ID
agm006016004
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.10
ų
Cell a
4.7350
Å
Cell b
4.7350
Å
Cell c
8.2484
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CoIr2
Ir
2.00 · 28.6%
Co
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.6684
eV/atom
Corrected total energy
-47.7763
eV
Raw total energy
-47.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Er3Co4 ErCo2 Er5Ir3

Computed at

2023-09-12 19:24:57

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: agm006016004).

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 agm006016004
data_agm006016004
_cell_length_a     4.73495
_cell_length_b     4.73495
_cell_length_c     8.24838
_cell_angle_alpha  73.32018
_cell_angle_beta   73.32018
_cell_angle_gamma  60.00000
_cell_volume       151.09963
_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
  Ir1 Ir 0.74908 0.74908 0.75275 1.00000
  Ir2 Ir 0.25092 0.25092 0.24725 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.87528 0.87528 0.37416 1.00000
  Er2 Er 0.12472 0.12472 0.62584 1.00000
  Er3 Er 0.62470 0.62470 0.12591 1.00000
  Er4 Er 0.37530 0.37530 0.87409 1.00000
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