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Mn3Cu2Ag3

Alexandria ALEX

Alex-ID: agm009354467 · Space group: Cmcm (#63)

Basic Information

Formula
Mn3Cu2Ag3
Alex-ID
agm009354467
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.83
ų
Cell a
5.0458
Å
Cell b
5.0458
Å
Cell c
13.4979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu2Ag3
Mn
6.00 · 37.5%
Cu
4.00 · 25.0%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3495
eV/atom
Formation energy
0.3495
eV/atom
Corrected total energy
-83.1727
eV
Raw total energy
-83.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
8.9724
Total magnetisation
24.5783
μB

Additional Information

Prototype ID

A2B3C3_126_spg63

Decomposition

Mn Cu Ag

Computed at

2024-07-10 17:39:38.236676

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: agm009354467).

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 agm009354467
data_agm009354467
_cell_length_a     5.04576
_cell_length_b     5.04576
_cell_length_c     13.49787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.38745
_cell_volume       257.82650
_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 0.35380 0.64620 0.95715 1.00000
  Mn2 Mn 0.64620 0.35380 0.45715 1.00000
  Mn3 Mn 0.35380 0.64620 0.54285 1.00000
  Mn4 Mn 0.64620 0.35380 0.04285 1.00000
  Mn5 Mn 0.53743 0.46257 0.75000 1.00000
  Mn6 Mn 0.46257 0.53743 0.25000 1.00000
  Cu1 Cu 0.24010 0.75990 0.36941 1.00000
  Cu2 Cu 0.75990 0.24010 0.86941 1.00000
  Cu3 Cu 0.24010 0.75990 0.13059 1.00000
  Cu4 Cu 0.75990 0.24010 0.63059 1.00000
  Ag1 Ag 0.05294 0.94706 0.90398 1.00000
  Ag2 Ag 0.94706 0.05294 0.40398 1.00000
  Ag3 Ag 0.05294 0.94706 0.59602 1.00000
  Ag4 Ag 0.94706 0.05294 0.09602 1.00000
  Ag5 Ag 0.25237 0.74763 0.75000 1.00000
  Ag6 Ag 0.74763 0.25237 0.25000 1.00000
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