Navigation

HEAS Data Platform · Materials Science Database

Mn2Au3I7

Alexandria ALEX

Alex-ID: agm101667948 · Space group: P1 (#1)

Basic Information

Formula
Mn2Au3I7
Alex-ID
agm101667948
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
525.54
ų
Cell a
7.6783
Å
Cell b
7.0803
Å
Cell c
12.6911
Å
α angle
72.10
°
β angle
63.92
°
γ angle
58.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Au3I7
Mn
2.00 · 16.7%
Au
3.00 · 25.0%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.1924
eV/atom
Corrected total energy
-41.3312
eV
Raw total energy
-41.3312
eV

Electronic Structure

Indirect band gap
1.2354
eV
Direct band gap
1.2694
eV
DOS at Fermi level
-0.0028
Total magnetisation
9.9871
μB

Additional Information

Prototype ID

A2B3C7_712_spg1

Decomposition

AuI MnI2

Computed at

2025-05-17 03:17:05

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: agm101667948).

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 agm101667948
data_agm101667948
_cell_length_a     7.67829
_cell_length_b     7.08025
_cell_length_c     12.69105
_cell_angle_alpha  72.09709
_cell_angle_beta   63.92362
_cell_angle_gamma  58.47764
_cell_volume       525.54350
_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 0.72516 0.67763 0.91554 1.00000
  Mn2 Mn 0.32065 0.54011 0.96462 1.00000
  Au1 Au 0.09711 0.95079 0.05874 1.00000
  Au2 Au 0.28876 0.59284 0.44641 1.00000
  Au3 Au 0.78903 0.09403 0.44657 1.00000
  I1 I 0.38123 0.19780 0.55758 1.00000
  I2 I 0.95859 0.64857 0.17246 1.00000
  I3 I 0.19757 0.98910 0.33640 1.00000
  I4 I 0.62938 0.38857 0.09708 1.00000
  I5 I 0.06224 0.76691 0.81295 1.00000
  I6 I 0.67247 0.53963 0.75953 1.00000
  I7 I 0.37780 0.11402 0.93213 1.00000
Get direct link