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Mn2Pd4Rh5

Alexandria ALEX

Alex-ID: agm012489262 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Pd4Rh5
Alex-ID
agm012489262
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.27
ų
Cell a
4.7280
Å
Cell b
4.7548
Å
Cell c
7.2800
Å
α angle
89.40
°
β angle
95.95
°
γ angle
100.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd4Rh5
Mn
2.00 · 18.2%
Pd
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.0373
eV/atom
Corrected total energy
-76.2783
eV
Raw total energy
-76.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
15.9479
Total magnetisation
6.3786
μB

Additional Information

Prototype ID

A2B4C5_217_spg12

Decomposition

Mn3Rh13 MnPd3 Rh

Computed at

2024-06-24 11:46:22.549362

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: agm012489262).

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 agm012489262
data_agm012489262
_cell_length_a     4.72801
_cell_length_b     4.75484
_cell_length_c     7.28004
_cell_angle_alpha  89.40197
_cell_angle_beta   95.95026
_cell_angle_gamma  100.05532
_cell_volume       160.27486
_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 0.04814 0.09346 0.69186 1.00000
  Mn2 Mn 0.95186 0.90654 0.30814 1.00000
  Pd1 Pd 0.22551 0.44846 0.40948 1.00000
  Pd2 Pd 0.77449 0.55154 0.59052 1.00000
  Pd3 Pd 0.31841 0.63895 0.77268 1.00000
  Pd4 Pd 0.68159 0.36105 0.22732 1.00000
  Rh1 Rh 0.86469 0.72823 0.95752 1.00000
  Rh2 Rh 0.13531 0.27177 0.04248 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.59485 0.17762 0.86560 1.00000
  Rh5 Rh 0.40515 0.82238 0.13440 1.00000
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