Navigation

HEAS Data Platform · Materials Science Database

Mn4CdIn

Alexandria ALEX

Alex-ID: agm013353296 · Space group: Immm (#71)

Basic Information

Formula
Mn4CdIn
Alex-ID
agm013353296
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.95
ų
Cell a
7.5216
Å
Cell b
7.5216
Å
Cell c
7.5216
Å
α angle
139.71
°
β angle
125.12
°
γ angle
70.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4CdIn
Mn
8.00 · 66.7%
Cd
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6350
eV/atom
Formation energy
0.6336
eV/atom
Corrected total energy
-73.1401
eV
Raw total energy
-73.1401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.8029
Total magnetisation
29.3018
μB

Additional Information

Prototype ID

ABC4_901_spg2

Decomposition

Cd4In3 CdIn6 Mn

Computed at

2024-07-10 18:22:45.529411

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: agm013353296).

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 agm013353296
data_agm013353296
_cell_length_a     7.52155
_cell_length_b     7.52155
_cell_length_c     7.52155
_cell_angle_alpha  139.70774
_cell_angle_beta   125.12491
_cell_angle_gamma  70.23784
_cell_volume       220.94919
_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 0.19390 0.69390 0.50000 1.00000
  Mn2 Mn 0.19208 0.88444 0.30764 1.00000
  Mn3 Mn 0.32560 0.50000 0.82560 1.00000
  Mn4 Mn 0.42320 0.11556 0.30764 1.00000
  Mn5 Mn 0.80610 0.30610 0.50000 1.00000
  Mn6 Mn 0.80792 0.11556 0.69236 1.00000
  Mn7 Mn 0.67440 0.50000 0.17440 1.00000
  Mn8 Mn 0.57680 0.88444 0.69236 1.00000
  Cd1 Cd 0.00000 0.24340 0.24340 1.00000
  Cd2 Cd 0.00000 0.75660 0.75660 1.00000
  In1 In 0.29381 0.29381 0.00000 1.00000
  In2 In 0.70619 0.70619 0.00000 1.00000
Get direct link