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SrMgGe2Pd

Alexandria ALEX

Alex-ID: agm005016961 · Space group: I-4m2 (#119)

Basic Information

Formula
SrMgGe2Pd
Alex-ID
agm005016961
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
106.08
ų
Cell a
4.3378
Å
Cell b
4.3378
Å
Cell c
6.4182
Å
α angle
109.75
°
β angle
109.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgGe2Pd
Sr
1.00 · 20.0%
Mg
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.6004
eV/atom
Corrected total energy
-20.7137
eV
Raw total energy
-20.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sr2Ge3Pd Sr(MgGe)2 Mg3(GePd)2 MgPd

Computed at

2022-07-04 13:51:40.955228

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: agm005016961).

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 agm005016961
data_agm005016961
_cell_length_a     4.33775
_cell_length_b     4.33775
_cell_length_c     6.41816
_cell_angle_alpha  109.75068
_cell_angle_beta   109.75068
_cell_angle_gamma  90.00000
_cell_volume       106.08132
_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
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61248 0.61248 0.22495 1.00000
  Ge2 Ge 0.38752 0.38752 0.77505 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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