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MnZnCu4

Alexandria ALEX

Alex-ID: agm003744992 · Space group: C2/m (#12)

Basic Information

Formula
MnZnCu4
Alex-ID
agm003744992
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.36
ų
Cell a
4.4799
Å
Cell b
7.8470
Å
Cell c
4.4818
Å
α angle
90.00
°
β angle
106.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnCu4
Mn
2.00 · 16.7%
Zn
2.00 · 16.7%
Cu
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-53.4681
eV
Raw total energy
-53.4681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
4.6737
Total magnetisation
6.9935
μB

Additional Information

Prototype ID

ABC4_1106_spg12

Decomposition

Zn8Cu5 Mn Cu

Computed at

2022-04-21 22:24:35.999378

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: agm003744992).

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 agm003744992
data_agm003744992
_cell_length_a     4.47991
_cell_length_b     7.84701
_cell_length_c     4.48181
_cell_angle_alpha  90.00000
_cell_angle_beta   106.11603
_cell_angle_gamma  90.00000
_cell_volume       151.36160
_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
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00003 0.66844 0.00006 1.00000
  Cu2 Cu 0.49997 0.16844 0.99994 1.00000
  Cu3 Cu 0.49992 0.33215 0.49994 1.00000
  Cu4 Cu 0.00008 0.83215 0.50006 1.00000
  Cu5 Cu 0.99997 0.33156 0.99994 1.00000
  Cu6 Cu 0.50003 0.83156 0.00006 1.00000
  Cu7 Cu 0.50008 0.66785 0.50006 1.00000
  Cu8 Cu 0.99992 0.16785 0.49994 1.00000
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