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Pa2MnPdN5

Alexandria ALEX

Alex-ID: agm005162999 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2MnPdN5
Alex-ID
agm005162999
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
214.82
ų
Cell a
3.2976
Å
Cell b
6.6628
Å
Cell c
10.0914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2MnPdN5
Pa
4.00 · 22.2%
Mn
2.00 · 11.1%
Pd
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3742
eV/atom
Formation energy
-0.8954
eV/atom
Corrected total energy
-162.3616
eV
Raw total energy
-162.3616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0924
eV
DOS at Fermi level
5.8751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

MnPd5 MnN Pa7MnN12 N2

Computed at

2023-01-16 20:20:54.963731

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: agm005162999).

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 agm005162999
data_agm005162999
_cell_length_a     3.29756
_cell_length_b     6.66280
_cell_length_c     10.09140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.32729
_cell_volume       214.82193
_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
  Pa1 Pa 0.84144 0.68288 0.81270 1.00000
  Pa2 Pa 0.09773 0.19546 0.68197 1.00000
  Pa3 Pa 0.15856 0.31712 0.31270 1.00000
  Pa4 Pa 0.90227 0.80454 0.18197 1.00000
  Mn1 Mn 0.79317 0.58634 0.54643 1.00000
  Mn2 Mn 0.20683 0.41366 0.04643 1.00000
  Pd1 Pd 0.53027 0.06055 0.94848 1.00000
  Pd2 Pd 0.46973 0.93945 0.44848 1.00000
  N1 N 0.36714 0.73427 0.00400 1.00000
  N2 N 0.67667 0.35334 0.84632 1.00000
  N3 N 0.47569 0.95138 0.75784 1.00000
  N4 N 0.27394 0.54788 0.65285 1.00000
  N5 N 0.92577 0.85153 0.57338 1.00000
  N6 N 0.63286 0.26573 0.50400 1.00000
  N7 N 0.32333 0.64666 0.34632 1.00000
  N8 N 0.52431 0.04862 0.25784 1.00000
  N9 N 0.72606 0.45212 0.15285 1.00000
  N10 N 0.07423 0.14847 0.07338 1.00000
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