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Pu2HfMgAs4

Alexandria ALEX

Alex-ID: agm004838020 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pu2HfMgAs4
Alex-ID
agm004838020
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
181.69
ų
Cell a
4.0345
Å
Cell b
7.0583
Å
Cell c
6.8023
Å
α angle
110.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HfMgAs4
Pu
2.00 · 25.0%
Hf
1.00 · 12.5%
Mg
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.8940
eV/atom
Corrected total energy
-65.9618
eV
Raw total energy
-65.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.9149
Total magnetisation
9.8787
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Pu3HfAs5 PuAs Mg3As2 PuHfAs2

Computed at

2022-07-17 03:12:45.566170

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: agm004838020).

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 agm004838020
data_agm004838020
_cell_length_a     4.03448
_cell_length_b     7.05827
_cell_length_c     6.80225
_cell_angle_alpha  110.28168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.69427
_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
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.23895 0.23577 1.00000
  As2 As 0.50000 0.76105 0.76423 1.00000
  As3 As 0.00000 0.24829 0.76397 1.00000
  As4 As 0.00000 0.75171 0.23603 1.00000
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