Er18Mn(FeBi3)2

Alexandria ALEX

Alex-ID: agm020539655 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Er18Mn(FeBi3)2

Alex-ID

agm020539655

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

741.15

Å³

Cell a

21.8106

Cell b

21.8106

Cell c

4.2006

α angle

90.00

β angle

90.00

γ angle

158.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er18Mn(FeBi3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-0.4170

eV/atom

Corrected total energy

-142.7722

Raw total energy

-142.7722

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

15.9501

Total magnetisation

0.8348

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Er6FeBi2 Er12MnFeBi4

Computed at

2024-12-19 09:00:17

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: agm020539655).

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 agm020539655
data_agm020539655
_cell_length_a     21.81060
_cell_length_b     21.81060
_cell_length_c     4.20063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22879
_cell_volume       741.15369
_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 0.76828 0.76828 0.00000 1.00000
  Er2 Er 0.43625 0.10275 0.00000 1.00000
  Er3 Er 0.10275 0.43625 0.00000 1.00000
  Er4 Er 0.74316 0.48624 0.00000 1.00000
  Er5 Er 0.40930 0.81933 0.00000 1.00000
  Er6 Er 0.07829 0.15586 0.00000 1.00000
  Er7 Er 0.15586 0.07829 0.00000 1.00000
  Er8 Er 0.81933 0.40930 0.00000 1.00000
  Er9 Er 0.48624 0.74316 0.00000 1.00000
  Er10 Er 0.39069 0.39069 0.50000 1.00000
  Er11 Er 0.05522 0.72156 0.50000 1.00000
  Er12 Er 0.72156 0.05522 0.50000 1.00000
  Er13 Er 0.87109 0.74121 0.50000 1.00000
  Er14 Er 0.53633 0.07330 0.50000 1.00000
  Er15 Er 0.20275 0.40650 0.50000 1.00000
  Er16 Er 0.40650 0.20275 0.50000 1.00000
  Er17 Er 0.07330 0.53633 0.50000 1.00000
  Er18 Er 0.74121 0.87109 0.50000 1.00000
  Mn1 Mn 0.00127 0.00127 0.50000 1.00000
  Fe1 Fe 0.66656 0.33322 0.50000 1.00000
  Fe2 Fe 0.33322 0.66656 0.50000 1.00000
  Bi1 Bi 0.11065 0.88786 0.00000 1.00000
  Bi2 Bi 0.77704 0.22170 0.00000 1.00000
  Bi3 Bi 0.44505 0.55684 0.00000 1.00000
  Bi4 Bi 0.55684 0.44505 0.00000 1.00000
  Bi5 Bi 0.22170 0.77704 0.00000 1.00000
  Bi6 Bi 0.88786 0.11065 0.00000 1.00000

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