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MnCu

Alexandria ALEX

Alex-ID: agm005498459 · Space group: Pnma (#62)

Basic Information

Formula
MnCu
Alex-ID
agm005498459
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
90.47
ų
Cell a
4.1187
Å
Cell b
4.3195
Å
Cell c
5.0854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu
Mn
4.00 · 50.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3524
eV/atom
Formation energy
0.3524
eV/atom
Corrected total energy
-50.4984
eV
Raw total energy
-50.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.1241
Total magnetisation
1.4223
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Cu Mn

Computed at

2023-03-19 02:19:56.977484

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: agm005498459).

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 agm005498459
data_agm005498459
_cell_length_a     4.11867
_cell_length_b     4.31953
_cell_length_c     5.08536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.47210
_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 0.25000 0.07236 0.62457 1.00000
  Mn2 Mn 0.75000 0.42764 0.12457 1.00000
  Mn3 Mn 0.25000 0.57236 0.87543 1.00000
  Mn4 Mn 0.75000 0.92764 0.37543 1.00000
  Cu1 Cu 0.25000 0.07925 0.12467 1.00000
  Cu2 Cu 0.75000 0.42075 0.62467 1.00000
  Cu3 Cu 0.25000 0.57925 0.37533 1.00000
  Cu4 Cu 0.75000 0.92075 0.87533 1.00000
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