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Mn(SbPd)2

Alexandria ALEX

Alex-ID: agm002933192 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(SbPd)2
Alex-ID
agm002933192
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.76
ų
Cell a
5.3034
Å
Cell b
5.3034
Å
Cell c
5.4121
Å
α angle
60.66
°
β angle
60.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(SbPd)2
Sb
2.00 · 40.0%
Mn
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4309
eV/atom
Formation energy
0.0841
eV/atom
Corrected total energy
-27.3796
eV
Raw total energy
-27.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
2.9871
Total magnetisation
4.3335
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

SbPd Mn

Computed at

2023-03-26 06:58:56.144177

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: agm002933192).

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 agm002933192
data_agm002933192
_cell_length_a     5.30344
_cell_length_b     5.30344
_cell_length_c     5.41206
_cell_angle_alpha  60.66171
_cell_angle_beta   60.66171
_cell_angle_gamma  90.00000
_cell_volume       109.75525
_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
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33028 0.33028 0.33943 1.00000
  Pd2 Pd 0.66972 0.66972 0.66057 1.00000
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