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LaPu2(HfAs2)3

Alexandria ALEX

Alex-ID: agm034374670 · Space group: C2/m (#12)

Basic Information

Formula
LaPu2(HfAs2)3
Alex-ID
agm034374670
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.55
ų
Cell a
9.0053
Å
Cell b
9.0053
Å
Cell c
8.0795
Å
α angle
76.08
°
β angle
76.08
°
γ angle
25.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu2(HfAs2)3
La
1.00 · 8.3%
Pu
2.00 · 16.7%
Hf
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.1319
eV/atom
Corrected total energy
-104.9313
eV
Raw total energy
-104.9313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
24.6956
Total magnetisation
10.7449
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

PuHfAs2 LaAs HfAs

Computed at

2024-11-09 10:50:50.891789

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: agm034374670).

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 agm034374670
data_agm034374670
_cell_length_a     9.00531
_cell_length_b     9.00531
_cell_length_c     8.07953
_cell_angle_alpha  76.08455
_cell_angle_beta   76.08455
_cell_angle_gamma  25.61875
_cell_volume       274.55137
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83261 0.83261 0.33316 1.00000
  Pu2 Pu 0.16739 0.16739 0.66684 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.83462 0.83462 0.83138 1.00000
  Hf3 Hf 0.16538 0.16538 0.16862 1.00000
  As1 As 0.32579 0.32579 0.07321 1.00000
  As2 As 0.66226 0.66226 0.40728 1.00000
  As3 As 0.67421 0.67421 0.92679 1.00000
  As4 As 0.99601 0.99601 0.73055 1.00000
  As5 As 0.00399 0.00399 0.26945 1.00000
  As6 As 0.33774 0.33774 0.59272 1.00000
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