Navigation

HEAS Data Platform · Materials Science Database

MnInCu

Alexandria ALEX

Alex-ID: agm005222770 · Space group: Amm2 (#38)

Basic Information

Formula
MnInCu
Alex-ID
agm005222770
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
193.24
ų
Cell a
5.2853
Å
Cell b
5.2853
Å
Cell c
8.0779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInCu
Mn
4.00 · 33.3%
In
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
0.2204
eV/atom
Corrected total energy
-61.7516
eV
Raw total energy
-61.7516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
7.8277
Total magnetisation
13.0078
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Mn In Cu

Computed at

2023-05-05 07:26:37.990279

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: agm005222770).

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 agm005222770
data_agm005222770
_cell_length_a     5.28525
_cell_length_b     5.28525
_cell_length_c     8.07787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.08754
_cell_volume       193.23903
_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 0.83031 0.16969 0.00000 1.00000
  Mn2 Mn 0.66365 0.83142 0.50000 1.00000
  Mn3 Mn 0.16858 0.33635 0.50000 1.00000
  Mn4 Mn 0.16927 0.83073 0.50000 1.00000
  In1 In 0.33506 0.66494 0.80971 1.00000
  In2 In 0.66324 0.33676 0.68799 1.00000
  In3 In 0.66324 0.33676 0.31201 1.00000
  In4 In 0.33506 0.66494 0.19029 1.00000
  Cu1 Cu 0.00151 0.99849 0.75252 1.00000
  Cu2 Cu 0.00151 0.99849 0.24748 1.00000
  Cu3 Cu 0.33838 0.17069 0.00000 1.00000
  Cu4 Cu 0.82931 0.66162 0.00000 1.00000
Get direct link