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Er6Mn2Bi

Alexandria ALEX

Alex-ID: agm005706028 · Space group: Immm (#71)

Basic Information

Formula
Er6Mn2Bi
Alex-ID
agm005706028
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.20
ų
Cell a
8.4378
Å
Cell b
8.4378
Å
Cell c
8.4378
Å
α angle
107.89
°
β angle
110.17
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Mn2Bi
Er
12.00 · 66.7%
Mn
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.1555
eV/atom
Corrected total energy
-101.9928
eV
Raw total energy
-101.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.7735
Total magnetisation
4.3589
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er2Mn17 Er6MnBi2 Er

Computed at

2023-07-08 18:30:11.519055

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: agm005706028).

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 agm005706028
data_agm005706028
_cell_length_a     8.43784
_cell_length_b     8.43784
_cell_length_c     8.43784
_cell_angle_alpha  107.89451
_cell_angle_beta   110.16559
_cell_angle_gamma  110.36504
_cell_volume       462.19510
_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 0.47189 0.28481 0.18708 1.00000
  Er2 Er 0.52811 0.71519 0.81292 1.00000
  Er3 Er 0.90227 0.71519 0.18708 1.00000
  Er4 Er 0.09773 0.28481 0.81292 1.00000
  Er5 Er 0.22538 0.76697 0.99235 1.00000
  Er6 Er 0.77462 0.23303 0.00765 1.00000
  Er7 Er 0.77462 0.76697 0.54159 1.00000
  Er8 Er 0.22538 0.23303 0.45841 1.00000
  Er9 Er 0.29758 0.98545 0.68787 1.00000
  Er10 Er 0.70242 0.01455 0.31213 1.00000
  Er11 Er 0.70242 0.39028 0.68787 1.00000
  Er12 Er 0.29758 0.60972 0.31213 1.00000
  Mn1 Mn 0.50000 0.39326 0.89326 1.00000
  Mn2 Mn 0.50000 0.60674 0.10673 1.00000
  Mn3 Mn 0.38982 1.00000 0.38982 1.00000
  Mn4 Mn 0.61018 0.00000 0.61018 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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