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MgPt2F8

Alexandria ALEX

Alex-ID: agm005995581 · Space group: C2/m (#12)

Basic Information

Formula
MgPt2F8
Alex-ID
agm005995581
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.50
ų
Cell a
4.7211
Å
Cell b
6.7632
Å
Cell c
5.7117
Å
α angle
126.31
°
β angle
86.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPt2F8
Mg
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-2.0682
eV/atom
Corrected total energy
-47.8849
eV
Raw total energy
-47.8849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.2994
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C8_1267_spg2

Decomposition

MgPtF6 PtF4 Pt

Computed at

2023-10-16 04:44:17.480265

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: agm005995581).

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 agm005995581
data_agm005995581
_cell_length_a     4.72108
_cell_length_b     6.76318
_cell_length_c     5.71167
_cell_angle_alpha  126.31310
_cell_angle_beta   86.38795
_cell_angle_gamma  89.99923
_cell_volume       146.50308
_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 0.00000 0.99999 1.00000
  Pt1 Pt 0.24656 0.38020 0.76042 1.00000
  Pt2 Pt 0.75344 0.61980 0.23956 1.00000
  F1 F 0.26128 0.60023 0.20019 1.00000
  F2 F 0.73872 0.39977 0.79978 1.00000
  F3 F 0.76055 0.90788 0.22870 1.00000
  F4 F 0.24725 0.16646 0.33335 1.00000
  F5 F 0.23926 0.67905 0.77101 1.00000
  F6 F 0.23945 0.09212 0.77129 1.00000
  F7 F 0.75276 0.83353 0.66664 1.00000
  F8 F 0.76074 0.32095 0.22898 1.00000
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