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Sr(MnPd)2

Alexandria ALEX

Alex-ID: agm002932999 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(MnPd)2
Alex-ID
agm002932999
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.08
ų
Cell a
3.2806
Å
Cell b
3.2806
Å
Cell c
8.5067
Å
α angle
78.88
°
β angle
78.88
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.7230
eV/atom
Formation energy
0.3422
eV/atom
Corrected total energy
-28.7033
eV
Raw total energy
-28.7033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.6157
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

SrPd2 Mn

Computed at

2016-12-10 12:13:16

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: agm002932999).

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 agm002932999
data_agm002932999
_cell_length_a     3.28059
_cell_length_b     3.28059
_cell_length_c     8.50670
_cell_angle_alpha  78.88236
_cell_angle_beta   78.88236
_cell_angle_gamma  90.00000
_cell_volume       88.08172
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.37558 0.37558 0.24884 1.00000
  Pd2 Pd 0.62442 0.62442 0.75116 1.00000
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