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Mn2Pd(NO2)4

Alexandria ALEX

Alex-ID: agm005276192 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Pd(NO2)4
Alex-ID
agm005276192
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.80
ų
Cell a
4.6102
Å
Cell b
6.4493
Å
Cell c
9.4452
Å
α angle
90.72
°
β angle
126.93
°
γ angle
96.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd(NO2)4
Mn
2.00 · 13.3%
Pd
1.00 · 6.7%
N
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4140
eV/atom
Formation energy
-0.7135
eV/atom
Corrected total energy
-105.7095
eV
Raw total energy
-96.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
1.6953
Total magnetisation
8.2190
μB

Additional Information

Prototype ID

AB2C4D8_138_spg2

Decomposition

Mn(NO3)2 Mn(NO)2 PdO

Computed at

2023-05-07 03:52:19.579844

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: agm005276192).

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 agm005276192
data_agm005276192
_cell_length_a     4.61018
_cell_length_b     6.44926
_cell_length_c     9.44520
_cell_angle_alpha  90.71795
_cell_angle_beta   126.93485
_cell_angle_gamma  96.60037
_cell_volume       221.80205
_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 0.17260 0.34488 0.19722 1.00000
  Mn2 Mn 0.82740 0.65512 0.80278 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  N1 N 0.70367 0.04884 0.23402 1.00000
  N2 N 0.39635 0.69276 0.52324 1.00000
  N3 N 0.60365 0.30724 0.47676 1.00000
  N4 N 0.29633 0.95116 0.76598 1.00000
  O1 O 0.84528 0.41083 0.93679 1.00000
  O2 O 0.55697 0.20581 0.15909 1.00000
  O3 O 0.00304 0.96011 0.75726 1.00000
  O4 O 0.84128 0.43509 0.60346 1.00000
  O5 O 0.15472 0.58917 0.06321 1.00000
  O6 O 0.15872 0.56491 0.39654 1.00000
  O7 O 0.44303 0.79419 0.84091 1.00000
  O8 O 0.99696 0.03989 0.24274 1.00000
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