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MnIr3Pt

Alexandria ALEX

Alex-ID: agm013205595 · Space group: P-1 (#2)

Basic Information

Formula
MnIr3Pt
Alex-ID
agm013205595
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.29
ų
Cell a
4.7367
Å
Cell b
5.2172
Å
Cell c
7.2563
Å
α angle
96.01
°
β angle
108.87
°
γ angle
116.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIr3Pt
Mn
2.00 · 20.0%
Ir
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.0484
eV/atom
Corrected total energy
-84.1653
eV
Raw total energy
-84.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.0119
Total magnetisation
6.3128
μB

Additional Information

Prototype ID

ABC3_359_spg15

Decomposition

MnIr3 MnIr7 MnPt3

Computed at

2024-06-24 11:46:06.532991

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: agm013205595).

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 agm013205595
data_agm013205595
_cell_length_a     4.73666
_cell_length_b     5.21719
_cell_length_c     7.25633
_cell_angle_alpha  96.00665
_cell_angle_beta   108.86896
_cell_angle_gamma  116.41293
_cell_volume       145.28930
_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 0.37754 0.23953 0.84596 1.00000
  Mn2 Mn 0.62246 0.76047 0.15404 1.00000
  Ir1 Ir 0.82436 0.76100 0.55581 1.00000
  Ir2 Ir 0.22091 0.74712 0.34714 1.00000
  Ir3 Ir 0.99080 0.25663 0.04641 1.00000
  Ir4 Ir 0.00920 0.74337 0.95359 1.00000
  Ir5 Ir 0.77909 0.25288 0.65286 1.00000
  Ir6 Ir 0.17564 0.23900 0.44419 1.00000
  Pt1 Pt 0.58657 0.25657 0.24620 1.00000
  Pt2 Pt 0.41343 0.74343 0.75380 1.00000
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