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PmNd3(HoSe3)2

Alexandria ALEX

Alex-ID: agm033544524 · Space group: C2/m (#12)

Basic Information

Formula
PmNd3(HoSe3)2
Alex-ID
agm033544524
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.27
ų
Cell a
9.3317
Å
Cell b
9.3317
Å
Cell c
8.3924
Å
α angle
76.49
°
β angle
103.51
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3(HoSe3)2
Pm
1.00 · 8.3%
Nd
3.00 · 25.0%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.7990
eV/atom
Corrected total energy
-70.7558
eV
Raw total energy
-70.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
6.2929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

NdHoSe2 Pm3NdSe4 PmNd4Se5

Computed at

2025-01-19 06:47:15

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: agm033544524).

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 agm033544524
data_agm033544524
_cell_length_a     9.33174
_cell_length_b     9.33174
_cell_length_c     8.39239
_cell_angle_alpha  76.48598
_cell_angle_beta   103.51402
_cell_angle_gamma  154.33740
_cell_volume       307.27308
_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 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16293 0.83707 0.83309 1.00000
  Nd3 Nd 0.83707 0.16293 0.16691 1.00000
  Ho1 Ho 0.16519 0.83481 0.33103 1.00000
  Ho2 Ho 0.83481 0.16519 0.66897 1.00000
  Se1 Se 0.66803 0.33197 0.09518 1.00000
  Se2 Se 0.32903 0.67097 0.42525 1.00000
  Se3 Se 0.33197 0.66803 0.90482 1.00000
  Se4 Se 0.99495 0.00505 0.74926 1.00000
  Se5 Se 0.00505 0.99495 0.25074 1.00000
  Se6 Se 0.67097 0.32903 0.57475 1.00000
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