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KPrMnN3

Alexandria ALEX

Alex-ID: agm005030752 · Space group: C2/m (#12)

Basic Information

Formula
KPrMnN3
Alex-ID
agm005030752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.84
ų
Cell a
3.7456
Å
Cell b
7.0784
Å
Cell c
7.8674
Å
α angle
104.94
°
β angle
90.00
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrMnN3
K
2.00 · 16.7%
Pr
2.00 · 16.7%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3293
eV/atom
Formation energy
-0.4891
eV/atom
Corrected total energy
-83.6955
eV
Raw total energy
-83.6955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
4.2560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_608_spg12

Decomposition

KMnN2 PrN

Computed at

2022-08-08 00:45:38.353086

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: agm005030752).

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 agm005030752
data_agm005030752
_cell_length_a     3.74560
_cell_length_b     7.07837
_cell_length_c     7.86738
_cell_angle_alpha  104.93594
_cell_angle_beta   90.00000
_cell_angle_gamma  105.34205
_cell_volume       193.83533
_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
  K1 K 0.36894 0.73789 0.92679 1.00000
  K2 K 0.63106 0.26211 0.07321 1.00000
  Pr1 Pr 0.66128 0.32257 0.58883 1.00000
  Pr2 Pr 0.33872 0.67743 0.41117 1.00000
  Mn1 Mn 0.00466 0.00932 0.33434 1.00000
  Mn2 Mn 0.99534 0.99068 0.66566 1.00000
  N1 N 0.87974 0.75948 0.20766 1.00000
  N2 N 0.84835 0.69669 0.63148 1.00000
  N3 N 0.51254 0.02508 0.33546 1.00000
  N4 N 0.15165 0.30331 0.36852 1.00000
  N5 N 0.48746 0.97492 0.66454 1.00000
  N6 N 0.12026 0.24052 0.79234 1.00000
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