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Ho6Tm2Pu

Alexandria ALEX

Alex-ID: agm005647745 · Space group: P-1 (#2)

Basic Information

Formula
Ho6Tm2Pu
Alex-ID
agm005647745
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
550.25
ų
Cell a
9.0449
Å
Cell b
6.1670
Å
Cell c
16.2452
Å
α angle
79.08
°
β angle
120.87
°
γ angle
132.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm2Pu
Ho
12.00 · 66.7%
Tm
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-100.8162
eV
Raw total energy
-100.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
38.9958
Total magnetisation
-13.6120
μB

Additional Information

Prototype ID

AB2C6_1974_spg15

Decomposition

Ho7Tm2 HoTm2 Pu

Computed at

2023-07-07 17:37:01.345728

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: agm005647745).

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 agm005647745
data_agm005647745
_cell_length_a     9.04490
_cell_length_b     6.16702
_cell_length_c     16.24518
_cell_angle_alpha  79.08029
_cell_angle_beta   120.86559
_cell_angle_gamma  132.97469
_cell_volume       550.25088
_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 0.24434 0.11178 0.44619 1.00000
  Ho2 Ho 0.75145 0.66923 0.00102 1.00000
  Ho3 Ho 0.75566 0.88822 0.55381 1.00000
  Ho4 Ho 0.24855 0.33077 0.99898 1.00000
  Ho5 Ho 0.25113 0.88880 0.88601 1.00000
  Ho6 Ho 0.25052 0.55698 0.55597 1.00000
  Ho7 Ho 0.74887 0.11120 0.11399 1.00000
  Ho8 Ho 0.74948 0.44302 0.44403 1.00000
  Ho9 Ho 0.24902 0.77728 0.11228 1.00000
  Ho10 Ho 0.24857 0.66714 0.33412 1.00000
  Ho11 Ho 0.75098 0.22272 0.88772 1.00000
  Ho12 Ho 0.75143 0.33286 0.66588 1.00000
  Tm1 Tm 0.25201 0.23178 0.22370 1.00000
  Tm2 Tm 0.74813 0.55428 0.22438 1.00000
  Tm3 Tm 0.74799 0.76822 0.77630 1.00000
  Tm4 Tm 0.25187 0.44572 0.77562 1.00000
  Pu1 Pu 0.74582 0.00023 0.33206 1.00000
  Pu2 Pu 0.25418 0.99977 0.66794 1.00000
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