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ZrNp2(MnN2)3

Alexandria ALEX

Alex-ID: agm040972758 · Space group: C2/m (#12)

Basic Information

Formula
ZrNp2(MnN2)3
Alex-ID
agm040972758
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.26
ų
Cell a
5.7808
Å
Cell b
5.7808
Å
Cell c
5.1529
Å
α angle
81.33
°
β angle
81.33
°
γ angle
122.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp2(MnN2)3
Zr
1.00 · 8.3%
Np
2.00 · 16.7%
Mn
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-0.9008
eV/atom
Corrected total energy
-120.4626
eV
Raw total energy
-120.4626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
11.8336
Total magnetisation
13.8212
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Np7N12 Zr3NpN6 Mn2N ZrN

Computed at

2024-10-22 14:43:22.625791

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: agm040972758).

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 agm040972758
data_agm040972758
_cell_length_a     5.78080
_cell_length_b     5.78080
_cell_length_c     5.15288
_cell_angle_alpha  81.32510
_cell_angle_beta   81.32510
_cell_angle_gamma  122.30113
_cell_volume       138.25600
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.66807 0.33193 0.00000 1.00000
  Np2 Np 0.33193 0.66807 0.00000 1.00000
  Mn1 Mn 0.85913 0.14087 0.50000 1.00000
  Mn2 Mn 0.14087 0.85913 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59532 0.92300 0.25788 1.00000
  N2 N 0.74152 0.74152 0.74011 1.00000
  N3 N 0.40468 0.07700 0.74212 1.00000
  N4 N 0.92300 0.59532 0.25788 1.00000
  N5 N 0.25848 0.25848 0.25989 1.00000
  N6 N 0.07700 0.40468 0.74212 1.00000
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