Mg6B5Pt11

Alexandria ALEX

Alex-ID: agm008603763 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula

Mg6B5Pt11

Alex-ID

agm008603763

Elements

Sites

Space group

Pmm2 (#25)

Crystal system

orthorhombic

Volume

310.03

Å³

Cell a

3.0166

Cell b

8.5789

Cell c

11.9801

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg6B5Pt11

6.00 · 27.3%

5.00 · 22.7%

11.00 · 50.0%

Energy & Stability

Energy above hull

0.1026

eV/atom

Formation energy

-0.5035

eV/atom

Corrected total energy

-121.0004

Raw total energy

-121.0004

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.3201

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A5B6C11_1_spg25

Decomposition

Mg2BPt6 B MgPt

Computed at

2024-05-28 09:38:53.582770

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: agm008603763).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008603763
data_agm008603763
_cell_length_a     3.01660
_cell_length_b     8.57891
_cell_length_c     11.98006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.03326
_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 0.33744 0.50000 1.00000
  Mg2 Mg 0.00000 0.66444 0.50000 1.00000
  Mg3 Mg 0.00000 0.00019 0.50000 1.00000
  Mg4 Mg 0.00000 0.50450 0.00000 1.00000
  Mg5 Mg 0.00000 0.99855 0.19287 1.00000
  Mg6 Mg 0.00000 0.99855 0.80713 1.00000
  B1 B 0.00000 0.31996 0.26226 1.00000
  B2 B 0.00000 0.68389 0.25185 1.00000
  B3 B 0.00000 0.68389 0.74815 1.00000
  B4 B 0.00000 0.31996 0.73774 1.00000
  B5 B 0.00000 0.17510 0.00000 1.00000
  Pt1 Pt 0.50000 0.50130 0.31720 1.00000
  Pt2 Pt 0.50000 0.50130 0.68280 1.00000
  Pt3 Pt 0.50000 0.17237 0.34239 1.00000
  Pt4 Pt 0.50000 0.82919 0.34245 1.00000
  Pt5 Pt 0.50000 0.82919 0.65755 1.00000
  Pt6 Pt 0.50000 0.17237 0.65761 1.00000
  Pt7 Pt 0.50000 0.28625 0.11972 1.00000
  Pt8 Pt 0.50000 0.71731 0.12065 1.00000
  Pt9 Pt 0.50000 0.71731 0.87935 1.00000
  Pt10 Pt 0.50000 0.28625 0.88028 1.00000
  Pt11 Pt 0.50000 0.99271 0.00000 1.00000

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