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Ho2ErPuSe4

Alexandria ALEX

Alex-ID: agm033891092 · Space group: Imma (#74)

Basic Information

Formula
Ho2ErPuSe4
Alex-ID
agm033891092
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
381.50
ų
Cell a
8.1404
Å
Cell b
8.1404
Å
Cell c
8.1404
Å
α angle
120.22
°
β angle
119.76
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErPuSe4
Ho
4.00 · 25.0%
Er
2.00 · 12.5%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.6862
eV/atom
Corrected total energy
-111.0083
eV
Raw total energy
-111.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.9739
Total magnetisation
-11.8971
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Ho4ErPu3Se8 HoEr4Se5 Ho4ErSe5

Computed at

2025-01-19 06:17:44

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: agm033891092).

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 agm033891092
data_agm033891092
_cell_length_a     8.14039
_cell_length_b     8.14039
_cell_length_c     8.14039
_cell_angle_alpha  120.21523
_cell_angle_beta   119.75869
_cell_angle_gamma  90.02304
_cell_volume       381.50285
_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
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74606 0.75058 0.99549 1.00000
  Se2 Se 0.25509 0.75058 0.50451 1.00000
  Se3 Se 0.74491 0.24942 0.49549 1.00000
  Se4 Se 0.25394 0.24942 0.00451 1.00000
  Se5 Se 0.25242 0.75355 0.00113 1.00000
  Se6 Se 0.25242 0.25130 0.49887 1.00000
  Se7 Se 0.74758 0.74870 0.50113 1.00000
  Se8 Se 0.74758 0.24645 0.99887 1.00000
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