Navigation

HEAS Data Platform · Materials Science Database

Zr2Np3Mn2

Alexandria ALEX

Alex-ID: agm010069033 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Np3Mn2
Alex-ID
agm010069033
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.40
ų
Cell a
6.0841
Å
Cell b
6.0841
Å
Cell c
7.7798
Å
α angle
55.17
°
β angle
55.17
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np3Mn2
Zr
2.00 · 28.6%
Np
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-73.6108
eV
Raw total energy
-73.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
12.0955
Total magnetisation
1.9914
μB

Additional Information

Prototype ID

A2B2C3_84_spg12

Decomposition

Zr Np ZrMn2

Computed at

2024-03-30 12:16:31

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: agm010069033).

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 agm010069033
data_agm010069033
_cell_length_a     6.08407
_cell_length_b     6.08407
_cell_length_c     7.77979
_cell_angle_alpha  55.17259
_cell_angle_beta   55.17259
_cell_angle_gamma  33.44240
_cell_volume       127.39830
_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 0.63194 0.63194 0.21656 1.00000
  Zr2 Zr 0.36806 0.36806 0.78344 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.66580 0.66580 0.72280 1.00000
  Np3 Np 0.33420 0.33420 0.27720 1.00000
  Mn1 Mn 0.89545 0.89545 0.47656 1.00000
  Mn2 Mn 0.10455 0.10455 0.52344 1.00000
Get direct link