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Ho2Np3Rh2

Alexandria ALEX

Alex-ID: agm010045951 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Np3Rh2
Alex-ID
agm010045951
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.78
ų
Cell a
3.3274
Å
Cell b
5.0490
Å
Cell c
9.1615
Å
α angle
75.88
°
β angle
83.08
°
γ angle
92.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np3Rh2
Ho
2.00 · 28.6%
Np
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-0.2818
eV/atom
Corrected total energy
-64.6548
eV
Raw total energy
-64.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.1810
Total magnetisation
1.1404
μB

Additional Information

Prototype ID

A2B2C3_725_spg2

Decomposition

Np HoRh

Computed at

2024-03-31 20:53:10

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: agm010045951).

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 agm010045951
data_agm010045951
_cell_length_a     3.32738
_cell_length_b     5.04900
_cell_length_c     9.16148
_cell_angle_alpha  75.87708
_cell_angle_beta   83.08136
_cell_angle_gamma  92.35379
_cell_volume       147.77592
_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
  Ho1 Ho 0.44532 0.18683 0.65289 1.00000
  Ho2 Ho 0.55468 0.81317 0.34711 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.79863 0.61950 0.90526 1.00000
  Np3 Np 0.20137 0.38050 0.09474 1.00000
  Rh1 Rh 0.04603 0.30302 0.38294 1.00000
  Rh2 Rh 0.95397 0.69698 0.61706 1.00000
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