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Y2Np5Rh2

Alexandria ALEX

Alex-ID: agm010045827 · Space group: C2/m (#12)

Basic Information

Formula
Y2Np5Rh2
Alex-ID
agm010045827
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.97
ų
Cell a
3.4401
Å
Cell b
4.6156
Å
Cell c
13.6719
Å
α angle
95.58
°
β angle
112.13
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Np5Rh2
Y
2.00 · 22.2%
Np
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3272
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-92.7430
eV
Raw total energy
-92.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.1006
Total magnetisation
1.5213
μB

Additional Information

Prototype ID

A2B2C5_716_spg71

Decomposition

Np YRh

Computed at

2024-04-06 14:59:07

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: agm010045827).

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 agm010045827
data_agm010045827
_cell_length_a     3.44006
_cell_length_b     4.61561
_cell_length_c     13.67192
_cell_angle_alpha  95.58173
_cell_angle_beta   112.13318
_cell_angle_gamma  90.02013
_cell_volume       199.97089
_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 0.92912 0.23216 0.28623 1.00000
  Y2 Y 0.07088 0.76784 0.71377 1.00000
  Np1 Np 0.38782 0.32490 0.92519 1.00000
  Np2 Np 0.61218 0.67510 0.07481 1.00000
  Np3 Np 0.30958 0.15610 0.53973 1.00000
  Np4 Np 0.69042 0.84390 0.46027 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.36783 0.71703 0.24534 1.00000
  Rh2 Rh 0.63217 0.28297 0.75466 1.00000
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