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ErPu2Hg3

Alexandria ALEX

Alex-ID: agm017471287 · Space group: Imma (#74)

Basic Information

Formula
ErPu2Hg3
Alex-ID
agm017471287
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
313.58
ų
Cell a
9.1582
Å
Cell b
9.1582
Å
Cell c
9.1582
Å
α angle
146.42
°
β angle
131.85
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu2Hg3
Er
2.00 · 16.7%
Pu
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.1907
eV/atom
Corrected total energy
-70.9073
eV
Raw total energy
-70.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
37.0915
Total magnetisation
-0.0794
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

Er3Hg4 PuHg2 Pu

Computed at

2025-04-13 21:23:19

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: agm017471287).

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 agm017471287
data_agm017471287
_cell_length_a     9.15823
_cell_length_b     9.15823
_cell_length_c     9.15823
_cell_angle_alpha  146.41899
_cell_angle_beta   131.85118
_cell_angle_gamma  59.97998
_cell_volume       313.58452
_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
  Er1 Er 0.58905 0.83905 0.75000 1.00000
  Er2 Er 0.41095 0.16095 0.25000 1.00000
  Pu1 Pu 0.92354 0.17354 0.75000 1.00000
  Pu2 Pu 0.23928 0.48928 0.75000 1.00000
  Pu3 Pu 0.07646 0.82646 0.25000 1.00000
  Pu4 Pu 0.76072 0.51072 0.25000 1.00000
  Hg1 Hg 0.64523 0.66860 0.97663 1.00000
  Hg2 Hg 0.80803 0.33140 0.47663 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.35477 0.33140 0.02337 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.19197 0.66860 0.52337 1.00000
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