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La2PuHgSe5

Alexandria ALEX

Alex-ID: agm005157547 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2PuHgSe5
Alex-ID
agm005157547
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
482.76
ų
Cell a
4.2338
Å
Cell b
9.1984
Å
Cell c
12.7380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuHgSe5
La
4.00 · 22.2%
Pu
2.00 · 11.1%
Hg
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-1.4557
eV/atom
Corrected total energy
-110.2039
eV
Raw total energy
-110.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
31.0677
Total magnetisation
11.6316
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

PuSe2 La2Se3 Hg

Computed at

2023-01-26 00:36:31.178812

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: agm005157547).

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 agm005157547
data_agm005157547
_cell_length_a     4.23381
_cell_length_b     9.19836
_cell_length_c     12.73803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.30528
_cell_volume       482.75523
_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 0.86920 0.73839 0.80744 1.00000
  La2 La 0.12001 0.24001 0.68513 1.00000
  La3 La 0.13080 0.26161 0.30744 1.00000
  La4 La 0.87999 0.75999 0.18513 1.00000
  Pu1 Pu 0.80269 0.60537 0.50577 1.00000
  Pu2 Pu 0.19731 0.39463 0.00577 1.00000
  Hg1 Hg 0.54532 0.09065 0.96202 1.00000
  Hg2 Hg 0.45468 0.90935 0.46202 1.00000
  Se1 Se 0.35948 0.71897 0.00043 1.00000
  Se2 Se 0.69316 0.38631 0.84296 1.00000
  Se3 Se 0.49734 0.99468 0.76914 1.00000
  Se4 Se 0.29240 0.58480 0.66510 1.00000
  Se5 Se 0.95745 0.91491 0.58598 1.00000
  Se6 Se 0.64052 0.28103 0.50043 1.00000
  Se7 Se 0.30684 0.61369 0.34296 1.00000
  Se8 Se 0.50266 0.00532 0.26914 1.00000
  Se9 Se 0.70760 0.41520 0.16510 1.00000
  Se10 Se 0.04255 0.08509 0.08598 1.00000
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