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Mn2BeHPt6

Alexandria ALEX

Alex-ID: agm007161024 · Space group: Fm-3m (#225)

Basic Information

Formula
Mn2BeHPt6
Alex-ID
agm007161024
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
139.45
ų
Cell a
5.8207
Å
Cell b
5.8207
Å
Cell c
5.8207
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2BeHPt6
Mn
2.00 · 20.0%
Be
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.2011
eV/atom
Corrected total energy
-63.8445
eV
Raw total energy
-63.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0955
eV
DOS at Fermi level
2.5769
Total magnetisation
9.4036
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

MnPt2 Be5Pt6 H10Pt MnPt3

Computed at

2024-07-02 10:09:19.153892

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: agm007161024).

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 agm007161024
data_agm007161024
_cell_length_a     5.82067
_cell_length_b     5.82067
_cell_length_c     5.82067
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       139.44556
_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
  Mn1 Mn 0.75000 0.75000 0.75000 1.00000
  Mn2 Mn 0.25000 0.25000 0.25000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75790 0.75790 0.24210 1.00000
  Pt2 Pt 0.75790 0.24210 0.24210 1.00000
  Pt3 Pt 0.75790 0.24210 0.75790 1.00000
  Pt4 Pt 0.24210 0.75790 0.24210 1.00000
  Pt5 Pt 0.24210 0.75790 0.75790 1.00000
  Pt6 Pt 0.24210 0.24210 0.75790 1.00000
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