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Mg2Be2SiPt5

Alexandria ALEX

Alex-ID: agm005131335 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2Be2SiPt5
Alex-ID
agm005131335
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
283.37
ų
Cell a
3.3057
Å
Cell b
9.2587
Å
Cell c
9.2587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Be2SiPt5
Mg
4.00 · 20.0%
Be
4.00 · 20.0%
Si
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.7593
eV/atom
Corrected total energy
-108.1957
eV
Raw total energy
-108.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

MgBe2Pt3 MgSiPt2

Computed at

2022-07-14 15:12:07.683218

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: agm005131335).

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 agm005131335
data_agm005131335
_cell_length_a     3.30572
_cell_length_b     9.25865
_cell_length_c     9.25865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.37483
_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 0.00000 0.67275 0.17275 1.00000
  Mg2 Mg 0.00000 0.32725 0.82725 1.00000
  Mg3 Mg 0.00000 0.17275 0.32725 1.00000
  Mg4 Mg 0.00000 0.82725 0.67275 1.00000
  Be1 Be 0.00000 0.12424 0.62424 1.00000
  Be2 Be 0.00000 0.87576 0.37576 1.00000
  Be3 Be 0.00000 0.62424 0.87576 1.00000
  Be4 Be 0.00000 0.37576 0.12424 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.20370 0.07464 1.00000
  Pt2 Pt 0.50000 0.79630 0.92536 1.00000
  Pt3 Pt 0.50000 0.07464 0.79630 1.00000
  Pt4 Pt 0.50000 0.70370 0.42536 1.00000
  Pt5 Pt 0.50000 0.92536 0.20370 1.00000
  Pt6 Pt 0.50000 0.29630 0.57464 1.00000
  Pt7 Pt 0.50000 0.57464 0.70370 1.00000
  Pt8 Pt 0.50000 0.42536 0.29630 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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