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Mg8BePt4

Alexandria ALEX

Alex-ID: agm097936210 · Space group: Pm (#6)

Basic Information

Formula
Mg8BePt4
Alex-ID
agm097936210
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
226.48
ų
Cell a
7.0667
Å
Cell b
4.3313
Å
Cell c
8.1893
Å
α angle
90.00
°
β angle
115.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8BePt4
Mg
8.00 · 61.5%
Be
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.5795
eV/atom
Corrected total energy
-48.3692
eV
Raw total energy
-48.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
3.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Be5Pt Mg2Pt Mg3Pt

Computed at

2025-06-02 11:33:48

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: agm097936210).

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 agm097936210
data_agm097936210
_cell_length_a     7.06665
_cell_length_b     4.33128
_cell_length_c     8.18934
_cell_angle_alpha  90.00000
_cell_angle_beta   115.37354
_cell_angle_gamma  90.00000
_cell_volume       226.47658
_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 0.99999 0.00000 0.30790 1.00000
  Mg2 Mg 0.39487 0.00000 0.11069 1.00000
  Mg3 Mg 0.35780 0.00000 0.73608 1.00000
  Mg4 Mg 0.89763 0.00000 0.62923 1.00000
  Mg5 Mg 0.26078 0.50000 0.30426 1.00000
  Mg6 Mg 0.69002 0.50000 0.34225 1.00000
  Mg7 Mg 0.60400 0.50000 0.69347 1.00000
  Mg8 Mg 0.07353 0.50000 0.89064 1.00000
  Be1 Be 0.83101 0.50000 0.06303 1.00000
  Pt1 Pt 0.81827 0.00000 0.93581 1.00000
  Pt2 Pt 0.48326 0.50000 0.96995 1.00000
  Pt3 Pt 0.48564 0.00000 0.46051 1.00000
  Pt4 Pt 0.10319 0.50000 0.55619 1.00000
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