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PmDy(HoSe2)2

Alexandria ALEX

Alex-ID: agm040498023 · Space group: Imma (#74)

Basic Information

Formula
PmDy(HoSe2)2
Alex-ID
agm040498023
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
389.27
ų
Cell a
8.1958
Å
Cell b
8.1958
Å
Cell c
8.1958
Å
α angle
120.17
°
β angle
119.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy(HoSe2)2
Pm
2.00 · 12.5%
Dy
2.00 · 12.5%
Ho
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.7478
eV/atom
Corrected total energy
-92.9130
eV
Raw total energy
-92.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.2866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PmHoSe2 PmHo4Se5 PmDy4Se5

Computed at

2025-03-02 03:00:55

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: agm040498023).

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 agm040498023
data_agm040498023
_cell_length_a     8.19579
_cell_length_b     8.19579
_cell_length_c     8.19579
_cell_angle_alpha  120.17348
_cell_angle_beta   119.82587
_cell_angle_gamma  90.00082
_cell_volume       389.27295
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75970 0.25068 0.50903 1.00000
  Se2 Se 0.24165 0.25068 0.99097 1.00000
  Se3 Se 0.75835 0.74932 0.00903 1.00000
  Se4 Se 0.24030 0.74932 0.49097 1.00000
  Se5 Se 0.24553 0.74418 0.99865 1.00000
  Se6 Se 0.24553 0.24688 0.50135 1.00000
  Se7 Se 0.75447 0.75312 0.49865 1.00000
  Se8 Se 0.75447 0.25582 0.00135 1.00000
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