Zr18Mn(NiSb3)2

Alexandria ALEX

Alex-ID: agm020697159 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

Zr18Mn(NiSb3)2

Alex-ID

agm020697159

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

582.54

Å³

Cell a

20.6681

Cell b

20.6681

Cell c

3.6708

α angle

90.00

β angle

90.00

γ angle

158.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr18Mn(NiSb3)2

18.00 · 66.7%

1.00 · 3.7%

2.00 · 7.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0022

eV/atom

Formation energy

-0.5484

eV/atom

Corrected total energy

-214.1463

Raw total energy

-214.1463

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

24.7957

Total magnetisation

1.6636

μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Zr12MnNiSb4 Zr6NiSb2

Computed at

2024-09-14 06:57:37.142349

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: agm020697159).

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 agm020697159
data_agm020697159
_cell_length_a     20.66811
_cell_length_b     20.66811
_cell_length_c     3.67082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.19182
_cell_volume       582.53712
_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
  Zr1 Zr 0.75795 0.75795 0.50000 1.00000
  Zr2 Zr 0.42476 0.09121 0.50000 1.00000
  Zr3 Zr 0.09121 0.42476 0.50000 1.00000
  Zr4 Zr 0.74811 0.49515 0.50000 1.00000
  Zr5 Zr 0.41453 0.82886 0.50000 1.00000
  Zr6 Zr 0.08017 0.16057 0.50000 1.00000
  Zr7 Zr 0.16057 0.08017 0.50000 1.00000
  Zr8 Zr 0.82886 0.41453 0.50000 1.00000
  Zr9 Zr 0.49515 0.74811 0.50000 1.00000
  Zr10 Zr 0.40130 0.40130 0.00000 1.00000
  Zr11 Zr 0.06859 0.73529 0.00000 1.00000
  Zr12 Zr 0.73529 0.06859 0.00000 1.00000
  Zr13 Zr 0.86577 0.73207 0.00000 1.00000
  Zr14 Zr 0.53307 0.06557 0.00000 1.00000
  Zr15 Zr 0.19952 0.39909 0.00000 1.00000
  Zr16 Zr 0.39909 0.19952 0.00000 1.00000
  Zr17 Zr 0.06557 0.53307 0.00000 1.00000
  Zr18 Zr 0.73207 0.86577 0.00000 1.00000
  Mn1 Mn 0.99816 0.99816 0.00000 1.00000
  Ni1 Ni 0.66667 0.33339 0.00000 1.00000
  Ni2 Ni 0.33339 0.66667 0.00000 1.00000
  Sb1 Sb 0.11174 0.88919 0.50000 1.00000
  Sb2 Sb 0.77811 0.22257 0.50000 1.00000
  Sb3 Sb 0.44365 0.55524 0.50000 1.00000
  Sb4 Sb 0.55524 0.44365 0.50000 1.00000
  Sb5 Sb 0.22257 0.77811 0.50000 1.00000
  Sb6 Sb 0.88919 0.11174 0.50000 1.00000

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