Er18Fe(CoBi3)2

Alexandria ALEX

Alex-ID: agm020693239 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Er18Fe(CoBi3)2

Alex-ID

agm020693239

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

733.07

Å³

Cell a

21.9668

Cell b

21.9668

Cell c

4.1053

α angle

90.00

β angle

90.00

γ angle

158.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er18Fe(CoBi3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0175

eV/atom

Formation energy

-0.4450

eV/atom

Corrected total energy

-140.1412

Raw total energy

-140.1412

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0101

DOS at Fermi level

24.9762

Total magnetisation

0.3530

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Er6FeBi2 Er5CoBi2 Er

Computed at

2025-02-12 19:42:40.164613

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: agm020693239).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020693239
data_agm020693239
_cell_length_a     21.96679
_cell_length_b     21.96679
_cell_length_c     4.10525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.28068
_cell_volume       733.06961
_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 0.77488 0.77488 0.00000 1.00000
  Er2 Er 0.43317 0.09908 0.00000 1.00000
  Er3 Er 0.09908 0.43317 0.00000 1.00000
  Er4 Er 0.74576 0.49022 0.00000 1.00000
  Er5 Er 0.40341 0.81237 0.00000 1.00000
  Er6 Er 0.08185 0.15894 0.00000 1.00000
  Er7 Er 0.15894 0.08185 0.00000 1.00000
  Er8 Er 0.81237 0.40341 0.00000 1.00000
  Er9 Er 0.49022 0.74576 0.00000 1.00000
  Er10 Er 0.39336 0.39336 0.50000 1.00000
  Er11 Er 0.05386 0.72054 0.50000 1.00000
  Er12 Er 0.72054 0.05386 0.50000 1.00000
  Er13 Er 0.87448 0.74553 0.50000 1.00000
  Er14 Er 0.52846 0.06230 0.50000 1.00000
  Er15 Er 0.20694 0.41149 0.50000 1.00000
  Er16 Er 0.41149 0.20694 0.50000 1.00000
  Er17 Er 0.06230 0.52846 0.50000 1.00000
  Er18 Er 0.74553 0.87448 0.50000 1.00000
  Fe1 Fe 0.00693 0.00693 0.50000 1.00000
  Co1 Co 0.66053 0.33454 0.50000 1.00000
  Co2 Co 0.33454 0.66053 0.50000 1.00000
  Bi1 Bi 0.11283 0.89075 0.00000 1.00000
  Bi2 Bi 0.77150 0.21635 0.00000 1.00000
  Bi3 Bi 0.44898 0.55992 0.00000 1.00000
  Bi4 Bi 0.55992 0.44898 0.00000 1.00000
  Bi5 Bi 0.21635 0.77150 0.00000 1.00000
  Bi6 Bi 0.89075 0.11283 0.00000 1.00000

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