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Ho3NpHg2

Alexandria ALEX

Alex-ID: agm018896532 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ho3NpHg2
Alex-ID
agm018896532
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
319.07
ų
Cell a
5.2631
Å
Cell b
6.4392
Å
Cell c
9.4149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NpHg2
Ho
6.00 · 50.0%
Np
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-55.6653
eV
Raw total energy
-55.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
25.2860
Total magnetisation
10.5838
μB

Additional Information

Prototype ID

AB2C3_2218_spg11

Decomposition

Ho2Hg Np HoHg

Computed at

2025-04-14 01:38:34

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: agm018896532).

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 agm018896532
data_agm018896532
_cell_length_a     5.26311
_cell_length_b     6.43917
_cell_length_c     9.41492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.07202
_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 0.00000 0.49029 0.54048 1.00000
  Ho2 Ho 0.00000 0.99029 0.45952 1.00000
  Ho3 Ho 0.50000 0.69035 0.32219 1.00000
  Ho4 Ho 0.50000 0.19035 0.67781 1.00000
  Ho5 Ho 0.00000 0.30241 0.16807 1.00000
  Ho6 Ho 0.00000 0.80241 0.83193 1.00000
  Np1 Np 0.50000 0.51689 0.97211 1.00000
  Np2 Np 0.50000 0.01689 0.02789 1.00000
  Hg1 Hg 0.50000 0.71888 0.65108 1.00000
  Hg2 Hg 0.50000 0.21888 0.34892 1.00000
  Hg3 Hg 0.00000 0.27851 0.83894 1.00000
  Hg4 Hg 0.00000 0.77851 0.16106 1.00000
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