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NdHo2Pb3

Alexandria ALEX

Alex-ID: agm017369559 · Space group: Imma (#74)

Basic Information

Formula
NdHo2Pb3
Alex-ID
agm017369559
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
343.83
ų
Cell a
4.9897
Å
Cell b
8.9942
Å
Cell c
9.2297
Å
α angle
119.13
°
β angle
105.78
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2Pb3
Nd
2.00 · 16.7%
Ho
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.4405
eV/atom
Corrected total energy
-55.3943
eV
Raw total energy
-55.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.6319
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

HoPb Nd2Ho3Pb4 Nd2Pb5

Computed at

2025-04-14 04:33:24

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: agm017369559).

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 agm017369559
data_agm017369559
_cell_length_a     4.98974
_cell_length_b     8.99421
_cell_length_c     9.22971
_cell_angle_alpha  119.13161
_cell_angle_beta   105.77985
_cell_angle_gamma  90.00925
_cell_volume       343.82884
_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 0.33520 0.58511 0.16987 1.00000
  Nd2 Nd 0.66480 0.41489 0.83013 1.00000
  Ho1 Ho 0.66582 0.91562 0.83133 1.00000
  Ho2 Ho 0.99859 0.24876 0.49797 1.00000
  Ho3 Ho 0.33418 0.08438 0.16867 1.00000
  Ho4 Ho 0.00141 0.75124 0.50203 1.00000
  Pb1 Pb 0.16512 0.15943 0.83062 1.00000
  Pb2 Pb 0.83511 0.32932 0.16998 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.83488 0.84057 0.16938 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.16489 0.67068 0.83002 1.00000
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