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Ho3Pu(ThAs3)2

Alexandria ALEX

Alex-ID: agm004620009 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Pu(ThAs3)2
Alex-ID
agm004620009
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.29
ų
Cell a
4.1742
Å
Cell b
8.3079
Å
Cell c
9.3042
Å
α angle
102.73
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Pu(ThAs3)2
Ho
3.00 · 25.0%
Pu
1.00 · 8.3%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.4115
eV/atom
Corrected total energy
-87.7470
eV
Raw total energy
-87.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.4268
Total magnetisation
5.5266
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuThAs2 Ho3ThAs4

Computed at

2022-06-26 08:25:23.701494

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: agm004620009).

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 agm004620009
data_agm004620009
_cell_length_a     4.17424
_cell_length_b     8.30786
_cell_length_c     9.30422
_cell_angle_alpha  102.73384
_cell_angle_beta   102.96289
_cell_angle_gamma  90.00000
_cell_volume       306.28970
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83341 0.16625 0.66682 1.00000
  Ho3 Ho 0.16659 0.83375 0.33318 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.83531 0.67010 0.67062 1.00000
  Th2 Th 0.16469 0.32990 0.32938 1.00000
  As1 As 0.33222 0.92276 0.66445 1.00000
  As2 As 0.66534 0.58790 0.33068 1.00000
  As3 As 0.66778 0.07724 0.33555 1.00000
  As4 As 0.99752 0.25046 0.99505 1.00000
  As5 As 0.00248 0.74954 0.00495 1.00000
  As6 As 0.33466 0.41210 0.66932 1.00000
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