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Er12MnBi4Ru

Alexandria ALEX

Alex-ID: agm018424082 · Space group: Pmm2 (#25)

Basic Information

Formula
Er12MnBi4Ru
Alex-ID
agm018424082
Elements
4
Sites
18
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
498.26
ų
Cell a
8.2591
Å
Cell b
4.2150
Å
Cell c
14.3130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12MnBi4Ru
Er
12.00 · 66.7%
Mn
1.00 · 5.6%
Bi
4.00 · 22.2%
Ru
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.4791
eV/atom
Corrected total energy
-97.3478
eV
Raw total energy
-97.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.4818
Total magnetisation
0.0214
μB

Additional Information

Prototype ID

ABC4D12_96_spg6

Decomposition

Er5Bi2Ru Er6MnBi2 Er

Computed at

2024-12-11 02:37:20

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: agm018424082).

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 agm018424082
data_agm018424082
_cell_length_a     8.25909
_cell_length_b     4.21498
_cell_length_c     14.31302
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99675
_cell_angle_gamma  90.00000
_cell_volume       498.26378
_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 0.18534 0.50000 0.81069 1.00000
  Er2 Er 0.68315 0.50000 0.31159 1.00000
  Er3 Er 0.87376 0.00000 0.88910 1.00000
  Er4 Er 0.37305 0.00000 0.38955 1.00000
  Er5 Er 0.72248 0.00000 0.50564 1.00000
  Er6 Er 0.22332 0.00000 0.00562 1.00000
  Er7 Er 0.37298 0.00000 0.62172 1.00000
  Er8 Er 0.87370 0.00000 0.12229 1.00000
  Er9 Er 0.68306 0.50000 0.69970 1.00000
  Er10 Er 0.18538 0.50000 0.20051 1.00000
  Er11 Er 0.60209 0.50000 0.00564 1.00000
  Er12 Er 0.10010 0.50000 0.50563 1.00000
  Mn1 Mn 0.48955 0.50000 0.50561 1.00000
  Bi1 Bi 0.98944 0.00000 0.67279 1.00000
  Bi2 Bi 0.49023 0.00000 0.17201 1.00000
  Bi3 Bi 0.49021 0.00000 0.83927 1.00000
  Bi4 Bi 0.98955 0.00000 0.33852 1.00000
  Ru1 Ru 0.99018 0.50000 0.00575 1.00000
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