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Y2Np8Mn

Alexandria ALEX

Alex-ID: agm012425991 · Space group: P-1 (#2)

Basic Information

Formula
Y2Np8Mn
Alex-ID
agm012425991
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.23
ų
Cell a
3.4621
Å
Cell b
8.1629
Å
Cell c
8.1858
Å
α angle
95.01
°
β angle
80.50
°
γ angle
101.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np8Mn
Y
2.00 · 18.2%
Np
8.00 · 72.7%
Mn
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
0.2108
eV/atom
Corrected total energy
-123.3031
eV
Raw total energy
-123.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
26.0929
Total magnetisation
1.8722
μB

Additional Information

Prototype ID

AB2C8_769_spg12

Decomposition

Y Np Mn

Computed at

2024-07-11 08:35:19.591594

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: agm012425991).

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 agm012425991
data_agm012425991
_cell_length_a     3.46206
_cell_length_b     8.16286
_cell_length_c     8.18575
_cell_angle_alpha  95.00853
_cell_angle_beta   80.50071
_cell_angle_gamma  101.49116
_cell_volume       223.23172
_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
  Y1 Y 0.72897 0.00419 0.37954 1.00000
  Y2 Y 0.13767 0.64242 0.37191 1.00000
  Np1 Np 0.37050 0.10217 0.02626 1.00000
  Np2 Np 0.85041 0.84539 0.73985 1.00000
  Np3 Np 0.61268 0.50533 0.00525 1.00000
  Np4 Np 0.92379 0.33532 0.61421 1.00000
  Np5 Np 0.25394 0.14130 0.74622 1.00000
  Np6 Np 0.01619 0.80120 0.01164 1.00000
  Np7 Np 0.49611 0.54442 0.72520 1.00000
  Np8 Np 0.94285 0.31130 0.13725 1.00000
  Mn1 Mn 0.43334 0.32330 0.37571 1.00000
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