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Zr4Np2Mn

Alexandria ALEX

Alex-ID: agm012913667 · Space group: R-3m (#166)

Basic Information

Formula
Zr4Np2Mn
Alex-ID
agm012913667
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.39
ų
Cell a
15.1123
Å
Cell b
15.1123
Å
Cell c
15.1123
Å
α angle
13.06
°
β angle
13.06
°
γ angle
13.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Np2Mn
Zr
4.00 · 57.1%
Np
2.00 · 28.6%
Mn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
0.2386
eV/atom
Corrected total energy
-67.5733
eV
Raw total energy
-67.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7339
Total magnetisation
0.6793
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Zr Np ZrMn2

Computed at

2024-06-04 23:26:49.029525

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: agm012913667).

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 agm012913667
data_agm012913667
_cell_length_a     15.11234
_cell_length_b     15.11234
_cell_length_c     15.11234
_cell_angle_alpha  13.06435
_cell_angle_beta   13.06435
_cell_angle_gamma  13.06435
_cell_volume       153.38894
_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 0.37183 0.37183 0.37183 1.00000
  Zr2 Zr 0.09446 0.09446 0.09446 1.00000
  Zr3 Zr 0.62817 0.62817 0.62817 1.00000
  Zr4 Zr 0.90554 0.90554 0.90554 1.00000
  Np1 Np 0.18156 0.18156 0.18156 1.00000
  Np2 Np 0.81844 0.81844 0.81844 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
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