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HoPuMn

Alexandria ALEX

Alex-ID: agm017407212 · Space group: P2_1/m (#11)

Basic Information

Formula
HoPuMn
Alex-ID
agm017407212
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.04
ų
Cell a
5.7817
Å
Cell b
4.3770
Å
Cell c
5.5720
Å
α angle
90.00
°
β angle
103.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuMn
Ho
2.00 · 33.3%
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-56.0529
eV
Raw total energy
-56.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.6157
Total magnetisation
7.7938
μB

Additional Information

Prototype ID

ABC_542_spg12

Decomposition

Ho2PuMn2 Pu

Computed at

2025-04-16 02:44:11

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: agm017407212).

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 agm017407212
data_agm017407212
_cell_length_a     5.78172
_cell_length_b     4.37695
_cell_length_c     5.57203
_cell_angle_alpha  90.00000
_cell_angle_beta   103.62297
_cell_angle_gamma  90.00000
_cell_volume       137.04053
_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 0.26363 0.25000 0.06332 1.00000
  Ho2 Ho 0.73637 0.75000 0.93668 1.00000
  Pu1 Pu 0.81243 0.25000 0.45161 1.00000
  Pu2 Pu 0.18757 0.75000 0.54839 1.00000
  Mn1 Mn 0.45878 0.25000 0.61617 1.00000
  Mn2 Mn 0.54122 0.75000 0.38383 1.00000
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