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Zr3Np3Mn2

Alexandria ALEX

Alex-ID: agm009688301 · Space group: Pmmn (#59)

Basic Information

Formula
Zr3Np3Mn2
Alex-ID
agm009688301
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
296.57
ų
Cell a
10.9216
Å
Cell b
4.6869
Å
Cell c
5.7936
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Np3Mn2
Zr
6.00 · 37.5%
Np
6.00 · 37.5%
Mn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2231
eV/atom
Formation energy
0.1558
eV/atom
Corrected total energy
-163.1186
eV
Raw total energy
-163.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
28.5548
Total magnetisation
2.0751
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Zr Np ZrMn2

Computed at

2024-04-19 05:26:25.676151

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: agm009688301).

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 agm009688301
data_agm009688301
_cell_length_a     10.92158
_cell_length_b     4.68691
_cell_length_c     5.79365
_cell_angle_alpha  89.97224
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.56758
_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 0.40585 0.24997 0.02989 1.00000
  Zr2 Zr 0.90585 0.75003 0.97011 1.00000
  Zr3 Zr 0.09415 0.24997 0.02989 1.00000
  Zr4 Zr 0.59415 0.75003 0.97011 1.00000
  Zr5 Zr 0.25000 0.74986 0.23296 1.00000
  Zr6 Zr 0.75000 0.25014 0.76704 1.00000
  Np1 Np 0.53072 0.75007 0.43545 1.00000
  Np2 Np 0.03072 0.24993 0.56455 1.00000
  Np3 Np 0.96928 0.75007 0.43545 1.00000
  Np4 Np 0.46928 0.24993 0.56455 1.00000
  Np5 Np 0.25000 0.24986 0.53009 1.00000
  Np6 Np 0.75000 0.75014 0.46991 1.00000
  Mn1 Mn 0.84824 0.25013 0.25716 1.00000
  Mn2 Mn 0.34824 0.74987 0.74284 1.00000
  Mn3 Mn 0.65176 0.25013 0.25716 1.00000
  Mn4 Mn 0.15176 0.74987 0.74284 1.00000
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