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Mn4PtI8

Alexandria ALEX

Alex-ID: agm097379965 · Space group: P1 (#1)

Basic Information

Formula
Mn4PtI8
Alex-ID
agm097379965
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
560.15
ų
Cell a
4.2771
Å
Cell b
12.7448
Å
Cell c
12.2191
Å
α angle
57.87
°
β angle
94.84
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4PtI8
Mn
4.00 · 30.8%
Pt
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.2635
eV/atom
Corrected total energy
-58.5925
eV
Raw total energy
-58.5925
eV

Electronic Structure

Indirect band gap
0.7302
eV
Direct band gap
0.7353
eV
DOS at Fermi level
-0.2362
Total magnetisation
19.9999
μB

Additional Information

Prototype ID

AB4C8_1568_spg1

Decomposition

MnPt3 PtI2 MnI2

Computed at

2025-06-16 20:57:32

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: agm097379965).

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 agm097379965
data_agm097379965
_cell_length_a     4.27715
_cell_length_b     12.74479
_cell_length_c     12.21905
_cell_angle_alpha  57.87490
_cell_angle_beta   94.84096
_cell_angle_gamma  88.56268
_cell_volume       560.14643
_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 0.17104 0.06236 0.97102 1.00000
  Mn2 Mn 0.77349 0.45556 0.94902 1.00000
  Mn3 Mn 0.99229 0.40544 0.36989 1.00000
  Mn4 Mn 0.08995 0.03145 0.37716 1.00000
  Pt1 Pt 0.63620 0.16439 0.83463 1.00000
  I1 I 0.17412 0.93023 0.23895 1.00000
  I2 I 0.46149 0.56062 0.28665 1.00000
  I3 I 0.24866 0.60792 0.89929 1.00000
  I4 I 0.09289 0.21768 0.60860 1.00000
  I5 I 0.63538 0.95694 0.53931 1.00000
  I6 I 0.92695 0.29018 0.21837 1.00000
  I7 I 0.65137 0.39250 0.77475 1.00000
  I8 I 0.64617 0.92473 0.93235 1.00000
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