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AcHo2PuAs4

Alexandria ALEX

Alex-ID: agm004862489 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
AcHo2PuAs4
Alex-ID
agm004862489
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
214.16
ų
Cell a
4.2337
Å
Cell b
7.3243
Å
Cell c
7.3239
Å
α angle
70.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo2PuAs4
Ac
1.00 · 12.5%
Ho
2.00 · 25.0%
Pu
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.3315
eV/atom
Corrected total energy
-56.8478
eV
Raw total energy
-56.8478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.7527
Total magnetisation
4.9484
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

HoPu5As6 AcAs HoAs

Computed at

2022-07-13 06:32:22.575453

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: agm004862489).

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 agm004862489
data_agm004862489
_cell_length_a     4.23375
_cell_length_b     7.32433
_cell_length_c     7.32387
_cell_angle_alpha  70.55875
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       214.15947
_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
  Ac1 Ac 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.76749 0.73346 1.00000
  As2 As 1.00000 0.23251 0.26654 1.00000
  As3 As 0.50000 0.75866 0.25825 1.00000
  As4 As 0.50000 0.24135 0.74174 1.00000
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