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PmNd3(HoSe2)4

Alexandria ALEX

Alex-ID: agm044850964 · Space group: R-3m (#166)

Basic Information

Formula
PmNd3(HoSe2)4
Alex-ID
agm044850964
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
401.63
ų
Cell a
8.3808
Å
Cell b
8.3808
Å
Cell c
8.3808
Å
α angle
58.47
°
β angle
58.47
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3(HoSe2)4
Pm
1.00 · 6.3%
Nd
3.00 · 18.8%
Ho
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.7784
eV/atom
Corrected total energy
-93.7607
eV
Raw total energy
-93.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmHoSe2 NdHoSe2

Computed at

2025-01-21 22:19:15

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: agm044850964).

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 agm044850964
data_agm044850964
_cell_length_a     8.38076
_cell_length_b     8.38076
_cell_length_c     8.38076
_cell_angle_alpha  58.46663
_cell_angle_beta   58.46663
_cell_angle_gamma  58.46663
_cell_volume       401.62851
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 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 0.74341 0.24516 0.24516 1.00000
  Se2 Se 0.24516 0.24516 0.74341 1.00000
  Se3 Se 0.25573 0.25573 0.25573 1.00000
  Se4 Se 0.24516 0.74341 0.24516 1.00000
  Se5 Se 0.75484 0.25659 0.75484 1.00000
  Se6 Se 0.74427 0.74427 0.74427 1.00000
  Se7 Se 0.75484 0.75484 0.25659 1.00000
  Se8 Se 0.25659 0.75484 0.75484 1.00000
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