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Mg3(SnPd2)2

Alexandria ALEX

Alex-ID: agm005667284 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg3(SnPd2)2
Alex-ID
agm005667284
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
158.06
ų
Cell a
4.5774
Å
Cell b
4.5724
Å
Cell c
8.7247
Å
α angle
90.13
°
β angle
90.01
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(SnPd2)2
Mg
3.00 · 33.3%
Sn
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.6205
eV/atom
Corrected total energy
-39.1458
eV
Raw total energy
-39.1457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

MgSnPd Mg2SnPd3

Computed at

2023-06-30 20:28:36.917036

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: agm005667284).

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 agm005667284
data_agm005667284
_cell_length_a     4.57744
_cell_length_b     4.57236
_cell_length_c     8.72467
_cell_angle_alpha  90.13420
_cell_angle_beta   90.01141
_cell_angle_gamma  59.95296
_cell_volume       158.06473
_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
  Mg1 Mg 0.33324 0.33362 0.42471 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66676 0.66638 0.57529 1.00000
  Sn1 Sn 0.33314 0.33365 0.78710 1.00000
  Sn2 Sn 0.66686 0.66635 0.21290 1.00000
  Pd1 Pd 0.66629 0.66736 0.88991 1.00000
  Pd2 Pd 0.99996 0.00022 0.33450 1.00000
  Pd3 Pd 0.00004 0.99978 0.66550 1.00000
  Pd4 Pd 0.33371 0.33264 0.11009 1.00000
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