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HoNp6Mn2H

Alexandria ALEX

Alex-ID: agm007703452 · Space group: P1 (#1)

Basic Information

Formula
HoNp6Mn2H
Alex-ID
agm007703452
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.54
ų
Cell a
5.7481
Å
Cell b
5.4782
Å
Cell c
5.9846
Å
α angle
84.14
°
β angle
94.73
°
γ angle
112.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNp6Mn2H
Ho
1.00 · 10.0%
Np
6.00 · 60.0%
Mn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.1145
eV/atom
Corrected total energy
-102.6563
eV
Raw total energy
-102.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
18.5330
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABC2D6_2571_spg1

Decomposition

HoH2 Ho Ho2Mn17 Np

Computed at

2024-03-06 09:02:38.996597

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: agm007703452).

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 agm007703452
data_agm007703452
_cell_length_a     5.74811
_cell_length_b     5.47817
_cell_length_c     5.98463
_cell_angle_alpha  84.13524
_cell_angle_beta   94.73144
_cell_angle_gamma  112.06466
_cell_volume       173.53554
_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 0.41454 0.45116 0.44655 1.00000
  Np1 Np 0.42492 0.87051 0.78981 1.00000
  Np2 Np 0.32169 0.97177 0.15730 1.00000
  Np3 Np 0.99074 0.83483 0.68397 1.00000
  Np4 Np 0.78495 0.09952 0.25505 1.00000
  Np5 Np 0.83468 0.19914 0.65645 1.00000
  Np6 Np 0.79324 0.45813 0.96200 1.00000
  Mn1 Mn 0.23023 0.27975 0.96718 1.00000
  Mn2 Mn 0.97726 0.65314 0.36360 1.00000
  H1 H 0.72775 0.68205 0.21809 1.00000
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