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Ho2Pu3Mn2

Alexandria ALEX

Alex-ID: agm009740407 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Pu3Mn2
Alex-ID
agm009740407
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.84
ų
Cell a
5.8491
Å
Cell b
5.8491
Å
Cell c
11.9223
Å
α angle
44.07
°
β angle
44.07
°
γ angle
37.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu3Mn2
Ho
2.00 · 28.6%
Pu
3.00 · 42.9%
Mn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
0.1103
eV/atom
Corrected total energy
-69.7198
eV
Raw total energy
-69.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
16.8399
Total magnetisation
13.5633
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Ho2PuMn2 Pu

Computed at

2024-03-29 19:59:41

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: agm009740407).

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 agm009740407
data_agm009740407
_cell_length_a     5.84908
_cell_length_b     5.84908
_cell_length_c     11.92227
_cell_angle_alpha  44.07126
_cell_angle_beta   44.07126
_cell_angle_gamma  37.20299
_cell_volume       160.83788
_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 0.75219 0.75219 0.62283 1.00000
  Ho2 Ho 0.24781 0.24781 0.37717 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.86451 0.86451 0.82383 1.00000
  Pu3 Pu 0.13549 0.13549 0.17617 1.00000
  Mn1 Mn 0.56143 0.56143 0.34616 1.00000
  Mn2 Mn 0.43857 0.43857 0.65384 1.00000
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