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Mn2In3Pd2

Alexandria ALEX

Alex-ID: agm010101729 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mn2In3Pd2
Alex-ID
agm010101729
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.53
ų
Cell a
10.0812
Å
Cell b
10.0812
Å
Cell c
2.9376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2In3Pd2
Mn
2.00 · 28.6%
In
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2837
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-37.2730
eV
Raw total energy
-37.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.5028
Total magnetisation
5.7621
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

In3Pd2 Mn

Computed at

2024-05-29 20:39:59.732850

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: agm010101729).

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 agm010101729
data_agm010101729
_cell_length_a     10.08117
_cell_length_b     10.08117
_cell_length_c     2.93761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.18908
_cell_volume       120.53016
_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 0.78380 0.21620 0.50000 1.00000
  Mn2 Mn 0.21620 0.78380 0.50000 1.00000
  In1 In 0.65571 0.34429 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.34429 0.65571 0.00000 1.00000
  Pd1 Pd 0.92300 0.07700 0.50000 1.00000
  Pd2 Pd 0.07700 0.92300 0.50000 1.00000
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