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Mn2PdBr6

Alexandria ALEX

Alex-ID: agm005759192 · Space group: C2/m (#12)

Basic Information

Formula
Mn2PdBr6
Alex-ID
agm005759192
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
493.92
ų
Cell a
6.8144
Å
Cell b
8.5904
Å
Cell c
8.5904
Å
α angle
83.97
°
β angle
83.32
°
γ angle
83.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2PdBr6
Mn
4.00 · 22.2%
Pd
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-77.4214
eV
Raw total energy
-77.4214
eV

Electronic Structure

Indirect band gap
0.3223
eV
Direct band gap
0.4790
eV
DOS at Fermi level
0.7065
Total magnetisation
16.0104
μB

Additional Information

Prototype ID

AB2C6_1007_spg12

Decomposition

PdBr2 MnBr2

Computed at

2023-07-08 19:42:56.319070

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: agm005759192).

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 agm005759192
data_agm005759192
_cell_length_a     6.81439
_cell_length_b     8.59040
_cell_length_c     8.59040
_cell_angle_alpha  83.97253
_cell_angle_beta   83.31609
_cell_angle_gamma  83.31610
_cell_volume       493.91851
_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 0.49981 0.33152 0.16859 1.00000
  Mn2 Mn 0.00019 0.83141 0.66848 1.00000
  Mn3 Mn 0.50019 0.66848 0.83141 1.00000
  Mn4 Mn 0.99981 0.16859 0.33152 1.00000
  Pd1 Pd 0.25000 0.75006 0.24994 1.00000
  Pd2 Pd 0.75000 0.24994 0.75006 1.00000
  Br1 Br 0.65164 0.28739 0.44522 1.00000
  Br2 Br 0.84836 0.55478 0.71261 1.00000
  Br3 Br 0.34836 0.71261 0.55478 1.00000
  Br4 Br 0.15164 0.44522 0.28739 1.00000
  Br5 Br 0.09652 0.12876 0.62876 1.00000
  Br6 Br 0.40348 0.37124 0.87124 1.00000
  Br7 Br 0.90348 0.87124 0.37124 1.00000
  Br8 Br 0.59652 0.62876 0.12876 1.00000
  Br9 Br 0.84801 0.21256 0.05498 1.00000
  Br10 Br 0.65199 0.94502 0.78744 1.00000
  Br11 Br 0.15199 0.78744 0.94502 1.00000
  Br12 Br 0.34801 0.05498 0.21256 1.00000
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