Navigation

HEAS Data Platform · Materials Science Database

Ho2Pu5Mn2

Alexandria ALEX

Alex-ID: agm010035673 · Space group: Immm (#71)

Basic Information

Formula
Ho2Pu5Mn2
Alex-ID
agm010035673
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.13
ų
Cell a
14.7490
Å
Cell b
14.7490
Å
Cell c
3.5516
Å
α angle
83.09
°
β angle
83.09
°
γ angle
16.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu5Mn2
Ho
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2895
eV/atom
Formation energy
0.2570
eV/atom
Corrected total energy
-96.8425
eV
Raw total energy
-96.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.2711
Total magnetisation
0.7476
μB

Additional Information

Prototype ID

A2B2C5_611_spg12

Decomposition

Ho2PuMn2 Pu

Computed at

2024-03-30 01:19:58

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: agm010035673).

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 agm010035673
data_agm010035673
_cell_length_a     14.74897
_cell_length_b     14.74897
_cell_length_c     3.55164
_cell_angle_alpha  83.08629
_cell_angle_beta   83.08629
_cell_angle_gamma  16.36991
_cell_volume       216.13003
_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 0.35078 0.35078 0.14989 1.00000
  Ho2 Ho 0.64922 0.64922 0.85011 1.00000
  Pu1 Pu 0.77941 0.77941 0.72089 1.00000
  Pu2 Pu 0.22059 0.22059 0.27911 1.00000
  Pu3 Pu 0.44577 0.44577 0.55468 1.00000
  Pu4 Pu 0.55423 0.55423 0.44532 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.09386 0.09386 0.40572 1.00000
  Mn2 Mn 0.90614 0.90614 0.59428 1.00000
Get direct link