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Sr4MgPd

Alexandria ALEX

Alex-ID: agm005809699 · Space group: C2/c (#15)

Basic Information

Formula
Sr4MgPd
Alex-ID
agm005809699
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
474.49
ų
Cell a
6.9813
Å
Cell b
8.8021
Å
Cell c
8.8021
Å
α angle
111.27
°
β angle
100.98
°
γ angle
100.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MgPd
Sr
8.00 · 66.7%
Mg
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.2165
eV/atom
Corrected total energy
-29.6887
eV
Raw total energy
-29.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
9.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

SrMg2Pd Sr6Pd Sr

Computed at

2023-07-30 08:13:12.865690

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: agm005809699).

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 agm005809699
data_agm005809699
_cell_length_a     6.98127
_cell_length_b     8.80209
_cell_length_c     8.80209
_cell_angle_alpha  111.26577
_cell_angle_beta   100.98214
_cell_angle_gamma  100.98212
_cell_volume       474.48588
_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 0.87132 0.63889 0.79765 1.00000
  Sr2 Sr 0.05230 0.94007 0.27267 1.00000
  Sr3 Sr 0.62868 0.20235 0.36111 1.00000
  Sr4 Sr 0.44770 0.72733 0.05993 1.00000
  Sr5 Sr 0.55230 0.27267 0.94007 1.00000
  Sr6 Sr 0.37132 0.79765 0.63889 1.00000
  Sr7 Sr 0.94770 0.05993 0.72733 1.00000
  Sr8 Sr 0.12868 0.36111 0.20235 1.00000
  Mg1 Mg 0.75000 0.62593 0.37407 1.00000
  Mg2 Mg 0.25000 0.37407 0.62593 1.00000
  Pd1 Pd 0.25000 0.99931 0.00069 1.00000
  Pd2 Pd 0.75000 0.00069 0.99931 1.00000
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