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SrMgPd

Alexandria ALEX

Alex-ID: agm003609656 · Space group: P2_1/m (#11)

Basic Information

Formula
SrMgPd
Alex-ID
agm003609656
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.39
ų
Cell a
4.9670
Å
Cell b
6.0858
Å
Cell c
5.4044
Å
α angle
102.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgPd
Sr
2.00 · 33.3%
Mg
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.4957
eV/atom
Corrected total energy
-19.9281
eV
Raw total energy
-19.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
2.4189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_82_spg11

Decomposition

SrMgPd

Computed at

2022-03-07 19:02:58.756405

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: agm003609656).

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 agm003609656
data_agm003609656
_cell_length_a     4.96698
_cell_length_b     6.08584
_cell_length_c     5.40444
_cell_angle_alpha  102.66493
_cell_angle_beta   89.99554
_cell_angle_gamma  90.00044
_cell_volume       159.39179
_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 0.75239 0.61242 0.28566 1.00000
  Sr2 Sr 0.25237 0.39493 0.71771 1.00000
  Mg1 Mg 0.75211 0.00276 0.84188 1.00000
  Mg2 Mg 0.25204 0.00578 0.16128 1.00000
  Pd1 Pd 0.75219 0.12479 0.37724 1.00000
  Pd2 Pd 0.25235 0.88248 0.62593 1.00000
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