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MnAu2C4(N2O)2

Alexandria ALEX

Alex-ID: agm005291264 · Space group: Immm (#71)

Basic Information

Formula
MnAu2C4(N2O)2
Alex-ID
agm005291264
Elements
5
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.05
ų
Cell a
14.1715
Å
Cell b
14.1715
Å
Cell c
14.1715
Å
α angle
168.02
°
β angle
155.06
°
γ angle
27.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAu2C4(N2O)2
Mn
1.00 · 7.7%
Au
2.00 · 15.4%
C
4.00 · 30.8%
N
4.00 · 30.8%
O
2.00 · 15.4%

Energy & Stability

Energy above hull
0.7391
eV/atom
Formation energy
0.1990
eV/atom
Corrected total energy
-91.7588
eV
Raw total energy
-88.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.1728
Total magnetisation
1.9848
μB

Additional Information

Prototype ID

AB2C2D4E4_10_spg71

Decomposition

MnCO3 MnN N2 C Au

Computed at

2023-05-07 04:02:50.137374

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: agm005291264).

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 agm005291264
data_agm005291264
_cell_length_a     14.17150
_cell_length_b     14.17150
_cell_length_c     14.17150
_cell_angle_alpha  168.02023
_cell_angle_beta   155.05877
_cell_angle_gamma  27.75318
_cell_volume       249.04550
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.18665 0.18665 0.00000 1.00000
  Au2 Au 0.81335 0.81335 0.00000 1.00000
  C1 C 0.88587 0.88587 0.00000 1.00000
  C2 C 0.11413 0.11413 0.00000 1.00000
  C3 C 0.25897 0.25897 0.00000 1.00000
  C4 C 0.74103 0.74103 0.00000 1.00000
  N1 N 0.92816 0.92816 0.00000 1.00000
  N2 N 0.07184 0.07184 0.00000 1.00000
  N3 N 0.30158 0.30158 0.00000 1.00000
  N4 N 0.69842 0.69842 0.00000 1.00000
  O1 O 0.80503 0.50000 0.30503 1.00000
  O2 O 0.19497 0.50000 0.69497 1.00000
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