Navigation

HEAS Data Platform · Materials Science Database

Ho3Tm12Pu

Alexandria ALEX

Alex-ID: agm005936629 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho3Tm12Pu
Alex-ID
agm005936629
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
479.39
ų
Cell a
4.9343
Å
Cell b
4.9343
Å
Cell c
19.6898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm12Pu
Ho
3.00 · 18.8%
Tm
12.00 · 75.0%
Pu
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-81.0276
eV
Raw total energy
-81.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4948
Total magnetisation
6.2614
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

HoTm5 HoTm2 Pu

Computed at

2023-07-21 13:27:19.030529

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: agm005936629).

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 agm005936629
data_agm005936629
_cell_length_a     4.93429
_cell_length_b     4.93429
_cell_length_c     19.68980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.39231
_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 0.00000 0.00000 0.24790 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.75210 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.24903 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.75097 1.00000
  Tm5 Tm 0.50000 0.00000 0.12185 1.00000
  Tm6 Tm 0.50000 0.00000 0.37401 1.00000
  Tm7 Tm 0.50000 0.00000 0.62599 1.00000
  Tm8 Tm 0.50000 0.00000 0.87815 1.00000
  Tm9 Tm 0.00000 0.50000 0.12185 1.00000
  Tm10 Tm 0.00000 0.50000 0.37401 1.00000
  Tm11 Tm 0.00000 0.50000 0.62599 1.00000
  Tm12 Tm 0.00000 0.50000 0.87815 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link