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Ho2Pu3Ti8

Alexandria ALEX

Alex-ID: agm010252528 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Pu3Ti8
Alex-ID
agm010252528
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.48
ų
Cell a
4.2917
Å
Cell b
6.9009
Å
Cell c
9.2201
Å
α angle
84.97
°
β angle
76.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Pu3Ti8
Ho
2.00 · 15.4%
Pu
3.00 · 23.1%
Ti
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
0.1686
eV/atom
Corrected total energy
-113.1200
eV
Raw total energy
-113.1200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.5363
Total magnetisation
14.4618
μB

Additional Information

Prototype ID

A2B3C8_1034_spg2

Decomposition

Ho Pu Ti

Computed at

2024-03-08 16:55:53.309649

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: agm010252528).

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 agm010252528
data_agm010252528
_cell_length_a     4.29170
_cell_length_b     6.90087
_cell_length_c     9.22009
_cell_angle_alpha  84.97167
_cell_angle_beta   76.53566
_cell_angle_gamma  90.00036
_cell_volume       264.48032
_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 0.68722 0.53913 0.62556 1.00000
  Ho2 Ho 0.31278 0.46087 0.37444 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.38240 0.06501 0.23526 1.00000
  Pu3 Pu 0.61760 0.93499 0.76474 1.00000
  Ti1 Ti 0.76897 0.12781 0.46199 1.00000
  Ti2 Ti 0.23103 0.87219 0.53801 1.00000
  Ti3 Ti 0.53111 0.31984 0.93753 1.00000
  Ti4 Ti 0.46889 0.68016 0.06247 1.00000
  Ti5 Ti 0.06950 0.60431 0.86128 1.00000
  Ti6 Ti 0.85195 0.77950 0.29621 1.00000
  Ti7 Ti 0.14805 0.22050 0.70379 1.00000
  Ti8 Ti 0.93050 0.39569 0.13872 1.00000
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