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Mn(NiSb2)2

Alexandria ALEX

Alex-ID: agm096522345 · Space group: Pmm2 (#25)

Basic Information

Formula
Mn(NiSb2)2
Alex-ID
agm096522345
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
138.29
ų
Cell a
3.6389
Å
Cell b
4.0728
Å
Cell c
9.3307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiSb2)2
Mn
1.00 · 14.3%
Ni
2.00 · 28.6%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-37.3182
eV
Raw total energy
-37.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.7862
Total magnetisation
3.1922
μB

Additional Information

Prototype ID

AB2C4_6194_spg38

Decomposition

MnNiSb NiSb2 MnSb

Computed at

2025-04-10 22:18:28

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: agm096522345).

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 agm096522345
data_agm096522345
_cell_length_a     3.63891
_cell_length_b     4.07277
_cell_length_c     9.33075
_cell_angle_alpha  89.99676
_cell_angle_beta   90.00112
_cell_angle_gamma  90.00017
_cell_volume       138.28590
_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
  Mn1 Mn 0.71425 0.28582 0.07400 1.00000
  Ni1 Ni 0.71406 0.78604 0.90848 1.00000
  Ni2 Ni 0.21447 0.28598 0.56012 1.00000
  Sb1 Sb 0.21421 0.28557 0.84269 1.00000
  Sb2 Sb 0.71444 0.28537 0.36481 1.00000
  Sb3 Sb 0.71434 0.78556 0.62036 1.00000
  Sb4 Sb 0.21424 0.78566 0.12953 1.00000
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