Navigation

HEAS Data Platform · Materials Science Database

MnBe5Pd6

Alexandria ALEX

Alex-ID: agm006136703 · Space group: Cmmm (#65)

Basic Information

Formula
MnBe5Pd6
Alex-ID
agm006136703
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
144.61
ų
Cell a
4.0205
Å
Cell b
5.9572
Å
Cell c
6.3590
Å
α angle
90.00
°
β angle
108.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe5Pd6
Be
5.00 · 41.7%
Mn
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.4787
eV/atom
Corrected total energy
-64.7018
eV
Raw total energy
-64.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.3116
Total magnetisation
4.3665
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Be3Pd5 BePd Mn

Computed at

2023-08-19 05:16:36.045483

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: agm006136703).

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 agm006136703
data_agm006136703
_cell_length_a     4.02051
_cell_length_b     5.95719
_cell_length_c     6.35904
_cell_angle_alpha  89.99993
_cell_angle_beta   108.28684
_cell_angle_gamma  89.99992
_cell_volume       144.61324
_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
  Be1 Be 0.66491 0.50000 0.32909 1.00000
  Be2 Be 0.33477 1.00000 0.67014 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.66523 0.00000 0.32986 1.00000
  Be5 Be 0.33509 0.50000 0.67091 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82844 0.74283 0.65713 1.00000
  Pd2 Pd 0.82844 0.25716 0.65713 1.00000
  Pd3 Pd 0.50000 0.26700 1.00000 1.00000
  Pd4 Pd 0.50000 0.73300 0.00000 1.00000
  Pd5 Pd 0.17156 0.74284 0.34287 1.00000
  Pd6 Pd 0.17156 0.25717 0.34287 1.00000
Get direct link