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Ho2(PuCr)3

Alexandria ALEX

Alex-ID: agm010054084 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2(PuCr)3
Alex-ID
agm010054084
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
348.87
ų
Cell a
7.3361
Å
Cell b
7.3361
Å
Cell c
11.5339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(PuCr)3
Ho
4.00 · 25.0%
Pu
6.00 · 37.5%
Cr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3884
eV/atom
Formation energy
0.3884
eV/atom
Corrected total energy
-155.8308
eV
Raw total energy
-155.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
39.2400
Total magnetisation
1.7317
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Ho Pu Cr

Computed at

2024-03-25 08:01:03.822395

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: agm010054084).

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 agm010054084
data_agm010054084
_cell_length_a     7.33611
_cell_length_b     7.33611
_cell_length_c     11.53393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.80457
_cell_volume       348.86653
_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 0.21137 0.78863 0.10280 1.00000
  Ho2 Ho 0.78863 0.21137 0.60280 1.00000
  Ho3 Ho 0.21137 0.78863 0.39720 1.00000
  Ho4 Ho 0.78863 0.21137 0.89720 1.00000
  Pu1 Pu 0.06943 0.93057 0.61800 1.00000
  Pu2 Pu 0.93057 0.06943 0.11800 1.00000
  Pu3 Pu 0.06943 0.93057 0.88200 1.00000
  Pu4 Pu 0.93057 0.06943 0.38200 1.00000
  Pu5 Pu 0.42510 0.57490 0.75000 1.00000
  Pu6 Pu 0.57490 0.42510 0.25000 1.00000
  Cr1 Cr 0.41444 0.58556 0.47388 1.00000
  Cr2 Cr 0.58556 0.41444 0.97388 1.00000
  Cr3 Cr 0.41444 0.58556 0.02612 1.00000
  Cr4 Cr 0.58556 0.41444 0.52612 1.00000
  Cr5 Cr 0.60976 0.39024 0.75000 1.00000
  Cr6 Cr 0.39024 0.60976 0.25000 1.00000
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