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MnAu3Cl8

Alexandria ALEX

Alex-ID: agm044386345 · Space group: P-1 (#2)

Basic Information

Formula
MnAu3Cl8
Alex-ID
agm044386345
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.27
ų
Cell a
7.0372
Å
Cell b
7.1944
Å
Cell c
8.7323
Å
α angle
61.40
°
β angle
96.58
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAu3Cl8
Mn
1.00 · 8.3%
Au
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.8293
eV/atom
Corrected total energy
-38.9845
eV
Raw total energy
-38.9845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1769
Total magnetisation
4.4645
μB

Additional Information

Prototype ID

AB3C8_424_spg1

Decomposition

AuCl2 AuCl MnCl3

Computed at

2025-03-11 04:47:38

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: agm044386345).

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 agm044386345
data_agm044386345
_cell_length_a     7.03718
_cell_length_b     7.19437
_cell_length_c     8.73229
_cell_angle_alpha  61.39658
_cell_angle_beta   96.57637
_cell_angle_gamma  111.07927
_cell_volume       361.27203
_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 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.86713 0.21054 0.43093 1.00000
  Cl2 Cl 0.13287 0.78946 0.56907 1.00000
  Cl3 Cl 0.47311 0.16561 0.67509 1.00000
  Cl4 Cl 0.52689 0.83439 0.32491 1.00000
  Cl5 Cl 0.24278 0.17080 0.00913 1.00000
  Cl6 Cl 0.75722 0.82920 0.99087 1.00000
  Cl7 Cl 0.74531 0.38147 0.94417 1.00000
  Cl8 Cl 0.25469 0.61853 0.05583 1.00000
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