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LaPa2MnN5

Alexandria ALEX

Alex-ID: agm005147065 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPa2MnN5
Alex-ID
agm005147065
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
244.54
ų
Cell a
6.6072
Å
Cell b
6.6072
Å
Cell c
7.2942
Å
α angle
116.93
°
β angle
116.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPa2MnN5
La
2.00 · 11.1%
Pa
4.00 · 22.2%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-1.5246
eV/atom
Corrected total energy
-173.1561
eV
Raw total energy
-173.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.8756
Total magnetisation
6.9153
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

LaMnN2 Mn8N La2MnN3 Pa7MnN12

Computed at

2023-01-16 19:47:25.485596

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: agm005147065).

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 agm005147065
data_agm005147065
_cell_length_a     6.60724
_cell_length_b     6.60724
_cell_length_c     7.29419
_cell_angle_alpha  116.93060
_cell_angle_beta   116.93060
_cell_angle_gamma  90.00000
_cell_volume       244.53890
_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
  La1 La 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.17411 0.32589 0.00000 1.00000
  Pa2 Pa 0.67411 0.17411 0.00000 1.00000
  Pa3 Pa 0.32589 0.82589 1.00000 1.00000
  Pa4 Pa 0.82589 0.67411 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  N1 N 0.98758 0.48758 0.26883 1.00000
  N2 N 0.71874 0.21874 0.73117 1.00000
  N3 N 0.01242 0.51242 0.73117 1.00000
  N4 N 0.21874 0.01242 0.73117 1.00000
  N5 N 0.51242 0.71874 0.73117 1.00000
  N6 N 0.78126 0.98758 0.26883 1.00000
  N7 N 0.48758 0.28126 0.26883 1.00000
  N8 N 0.28126 0.78126 0.26883 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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