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Dy2Np5Mn2

Alexandria ALEX

Alex-ID: agm009293307 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Np5Mn2
Alex-ID
agm009293307
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.92
ų
Cell a
3.3953
Å
Cell b
5.7879
Å
Cell c
10.3589
Å
α angle
99.93
°
β angle
95.69
°
γ angle
109.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Np5Mn2
Dy
2.00 · 22.2%
Np
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.3028
eV/atom
Corrected total energy
-89.5248
eV
Raw total energy
-89.5248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.0596
Total magnetisation
0.8864
μB

Additional Information

Prototype ID

A2B2C5_16_spg12

Decomposition

Dy Np Mn

Computed at

2024-03-21 15:21:00.338305

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: agm009293307).

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 agm009293307
data_agm009293307
_cell_length_a     3.39529
_cell_length_b     5.78788
_cell_length_c     10.35895
_cell_angle_alpha  99.92545
_cell_angle_beta   95.68935
_cell_angle_gamma  109.79919
_cell_volume       185.92382
_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
  Dy1 Dy 0.65544 0.69167 0.70004 1.00000
  Dy2 Dy 0.34456 0.30833 0.29996 1.00000
  Np1 Np 0.98647 0.64724 0.10053 1.00000
  Np2 Np 0.01353 0.35276 0.89947 1.00000
  Np3 Np 0.85056 0.15501 0.53855 1.00000
  Np4 Np 0.14944 0.84499 0.46145 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.42903 0.15837 0.75402 1.00000
  Mn2 Mn 0.57097 0.84163 0.24598 1.00000
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