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Pm3Nd3HoSe8

Alexandria ALEX

Alex-ID: agm046209713 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3Nd3HoSe8
Alex-ID
agm046209713
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.26
ų
Cell a
8.3948
Å
Cell b
8.3948
Å
Cell c
8.3948
Å
α angle
59.89
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3HoSe8
Pm
3.00 · 20.0%
Nd
3.00 · 20.0%
Ho
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.8694
eV/atom
Corrected total energy
-89.1131
eV
Raw total energy
-89.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Pm3(NdSe3)2 Pm2(HoSe2)3 Nd6HoSe8 PmNd4Se5

Computed at

2025-01-03 11:49:51

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: agm046209713).

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 agm046209713
data_agm046209713
_cell_length_a     8.39485
_cell_length_b     8.39485
_cell_length_c     8.39485
_cell_angle_alpha  59.88704
_cell_angle_beta   59.88704
_cell_angle_gamma  59.88704
_cell_volume       417.26195
_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 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75094 0.75094 0.75094 1.00000
  Se2 Se 0.24906 0.24906 0.24906 1.00000
  Se3 Se 0.25435 0.25435 0.74749 1.00000
  Se4 Se 0.74565 0.74565 0.25251 1.00000
  Se5 Se 0.74749 0.25435 0.25435 1.00000
  Se6 Se 0.25251 0.74565 0.74565 1.00000
  Se7 Se 0.25435 0.74749 0.25435 1.00000
  Se8 Se 0.74565 0.25251 0.74565 1.00000
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