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MnNb2Ir5Pt

Alexandria ALEX

Alex-ID: agm005175958 · Space group: I4/mcm (#140)

Basic Information

Formula
MnNb2Ir5Pt
Alex-ID
agm005175958
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
308.54
ų
Cell a
7.5117
Å
Cell b
7.5117
Å
Cell c
7.6231
Å
α angle
119.52
°
β angle
119.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2Ir5Pt
Mn
2.00 · 11.1%
Nb
4.00 · 22.2%
Ir
10.00 · 55.6%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.9197
eV/atom
Formation energy
0.3667
eV/atom
Corrected total energy
-152.8027
eV
Raw total energy
-152.8027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9024
Total magnetisation
6.9352
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Mn6IrPt NbIr3 NbPt2 MnPt

Computed at

2023-01-16 07:38:40.194470

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: agm005175958).

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 agm005175958
data_agm005175958
_cell_length_a     7.51166
_cell_length_b     7.51166
_cell_length_c     7.62314
_cell_angle_alpha  119.51741
_cell_angle_beta   119.51741
_cell_angle_gamma  90.00000
_cell_volume       308.53529
_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 0.25000 0.25000 0.50000 1.00000
  Mn2 Mn 0.75000 0.75000 0.50000 1.00000
  Nb1 Nb 0.11670 0.38330 0.00000 1.00000
  Nb2 Nb 0.61670 0.11670 1.00000 1.00000
  Nb3 Nb 0.38330 0.88330 0.00000 1.00000
  Nb4 Nb 0.88330 0.61670 0.00000 1.00000
  Ir1 Ir 0.92649 0.42649 0.26894 1.00000
  Ir2 Ir 0.65755 0.15755 0.73106 1.00000
  Ir3 Ir 0.07351 0.57351 0.73106 1.00000
  Ir4 Ir 0.15755 0.07351 0.73106 1.00000
  Ir5 Ir 0.57351 0.65755 0.73106 1.00000
  Ir6 Ir 0.84245 0.92649 0.26894 1.00000
  Ir7 Ir 0.42649 0.34245 0.26894 1.00000
  Ir8 Ir 0.34245 0.84245 0.26894 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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