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Ho3Pu3Mn2

Alexandria ALEX

Alex-ID: agm009672242 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ho3Pu3Mn2
Alex-ID
agm009672242
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
360.23
ų
Cell a
4.7930
Å
Cell b
5.7192
Å
Cell c
13.1414
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Pu3Mn2
Ho
6.00 · 37.5%
Pu
6.00 · 37.5%
Mn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0914
eV/atom
Corrected total energy
-148.6787
eV
Raw total energy
-148.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
34.8783
Total magnetisation
2.5038
μB

Additional Information

Prototype ID

A2B3C3_1546_spg11

Decomposition

Ho2PuMn2 Ho Pu

Computed at

2024-03-30 00:37:56

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: agm009672242).

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 agm009672242
data_agm009672242
_cell_length_a     4.79302
_cell_length_b     5.71916
_cell_length_c     13.14144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.23354
_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 0.50000 0.37587 0.32796 1.00000
  Ho2 Ho 0.00000 0.62413 0.82796 1.00000
  Ho3 Ho 0.50000 0.37587 0.67204 1.00000
  Ho4 Ho 0.00000 0.62413 0.17204 1.00000
  Ho5 Ho 0.00000 0.42000 0.50000 1.00000
  Ho6 Ho 0.50000 0.58000 0.00000 1.00000
  Pu1 Pu 0.00000 0.91542 0.38498 1.00000
  Pu2 Pu 0.50000 0.08458 0.88498 1.00000
  Pu3 Pu 0.00000 0.91542 0.61502 1.00000
  Pu4 Pu 0.50000 0.08458 0.11502 1.00000
  Pu5 Pu 0.50000 0.87117 0.50000 1.00000
  Pu6 Pu 0.00000 0.12883 0.00000 1.00000
  Mn1 Mn 0.00000 0.11410 0.76471 1.00000
  Mn2 Mn 0.50000 0.88590 0.26471 1.00000
  Mn3 Mn 0.00000 0.11410 0.23529 1.00000
  Mn4 Mn 0.50000 0.88590 0.73529 1.00000
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