Sc18Mn(NiBi3)2

Alexandria ALEX

Alex-ID: agm020654596 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Sc18Mn(NiBi3)2

Alex-ID

agm020654596

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

625.47

Å³

Cell a

20.6922

Cell b

20.6922

Cell c

3.9360

α angle

90.00

β angle

90.00

γ angle

158.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc18Mn(NiBi3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-0.4486

eV/atom

Corrected total energy

-170.1032

Raw total energy

-170.1032

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0160

DOS at Fermi level

30.1912

Total magnetisation

3.7517

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Sc12Ni5Bi Sc2Bi Sc6MnBi2

Computed at

2025-02-22 06:11:02

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: agm020654596).

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 agm020654596
data_agm020654596
_cell_length_a     20.69215
_cell_length_b     20.69215
_cell_length_c     3.93604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.21434
_cell_volume       625.46535
_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
  Sc1 Sc 0.77336 0.77336 0.50000 1.00000
  Sc2 Sc 0.43259 0.09974 0.50000 1.00000
  Sc3 Sc 0.09974 0.43259 0.50000 1.00000
  Sc4 Sc 0.74232 0.48622 0.50000 1.00000
  Sc5 Sc 0.41016 0.82087 0.50000 1.00000
  Sc6 Sc 0.07856 0.15526 0.50000 1.00000
  Sc7 Sc 0.15526 0.07856 0.50000 1.00000
  Sc8 Sc 0.82087 0.41016 0.50000 1.00000
  Sc9 Sc 0.48622 0.74232 0.50000 1.00000
  Sc10 Sc 0.38388 0.38388 0.00000 1.00000
  Sc11 Sc 0.05118 0.71793 0.00000 1.00000
  Sc12 Sc 0.71793 0.05118 0.00000 1.00000
  Sc13 Sc 0.87441 0.74812 0.00000 1.00000
  Sc14 Sc 0.53746 0.07602 0.00000 1.00000
  Sc15 Sc 0.20376 0.40737 0.00000 1.00000
  Sc16 Sc 0.40737 0.20376 0.00000 1.00000
  Sc17 Sc 0.07602 0.53746 0.00000 1.00000
  Sc18 Sc 0.74812 0.87441 0.00000 1.00000
  Mn1 Mn 0.00366 0.00366 0.00000 1.00000
  Ni1 Ni 0.66569 0.33294 0.00000 1.00000
  Ni2 Ni 0.33294 0.66569 0.00000 1.00000
  Bi1 Bi 0.10918 0.88691 0.50000 1.00000
  Bi2 Bi 0.77703 0.22153 0.50000 1.00000
  Bi3 Bi 0.44681 0.55790 0.50000 1.00000
  Bi4 Bi 0.55790 0.44681 0.50000 1.00000
  Bi5 Bi 0.22153 0.77703 0.50000 1.00000
  Bi6 Bi 0.88691 0.10918 0.50000 1.00000

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