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Nd2(HoPb)3

Alexandria ALEX

Alex-ID: agm009773015 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd2(HoPb)3
Alex-ID
agm009773015
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
492.71
ų
Cell a
9.1848
Å
Cell b
9.1848
Å
Cell c
6.7440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(HoPb)3
Nd
4.00 · 25.0%
Ho
6.00 · 37.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-76.9221
eV
Raw total energy
-76.9220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1565_spg2

Decomposition

Nd3Ho2Pb3 Ho5Pb3

Computed at

2024-05-04 13:36:54.201966

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: agm009773015).

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 agm009773015
data_agm009773015
_cell_length_a     9.18479
_cell_length_b     9.18479
_cell_length_c     6.74404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       492.70790
_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
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.50000 1.00000
  Nd3 Nd 0.66667 0.33333 0.00000 1.00000
  Nd4 Nd 0.33333 0.66667 0.50000 1.00000
  Ho1 Ho 0.23427 0.23427 0.25000 1.00000
  Ho2 Ho 0.76573 0.00000 0.25000 1.00000
  Ho3 Ho 0.00000 0.76573 0.25000 1.00000
  Ho4 Ho 0.76573 0.76573 0.75000 1.00000
  Ho5 Ho 0.23427 0.00000 0.75000 1.00000
  Ho6 Ho 0.00000 0.23427 0.75000 1.00000
  Pb1 Pb 0.61012 0.61012 0.25000 1.00000
  Pb2 Pb 0.38988 0.00000 0.25000 1.00000
  Pb3 Pb 0.00000 0.38988 0.25000 1.00000
  Pb4 Pb 0.38988 0.38988 0.75000 1.00000
  Pb5 Pb 0.61012 0.00000 0.75000 1.00000
  Pb6 Pb 0.00000 0.61012 0.75000 1.00000
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