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Ba(NdPb)4

Alexandria ALEX

Alex-ID: agm003594894 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Ba(NdPb)4
Alex-ID
agm003594894
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
725.55
ų
Cell a
6.3923
Å
Cell b
10.6539
Å
Cell c
10.6539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NdPb)4
Ba
2.00 · 11.1%
Nd
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-0.3803
eV/atom
Corrected total energy
-78.5371
eV
Raw total energy
-78.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1036
eV
DOS at Fermi level
9.9232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

Nd4Pb3 BaPb

Computed at

2022-04-04 14:52:13.494489

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: agm003594894).

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 agm003594894
data_agm003594894
_cell_length_a     6.39226
_cell_length_b     10.65387
_cell_length_c     10.65387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       725.55328
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.39845 0.36695 0.88188 1.00000
  Nd2 Nd 0.89845 0.61812 0.86695 1.00000
  Nd3 Nd 0.39845 0.63305 0.11812 1.00000
  Nd4 Nd 0.10155 0.13305 0.61812 1.00000
  Nd5 Nd 0.60155 0.88188 0.63305 1.00000
  Nd6 Nd 0.10155 0.86695 0.38188 1.00000
  Nd7 Nd 0.89845 0.38188 0.13305 1.00000
  Nd8 Nd 0.60155 0.11812 0.36695 1.00000
  Pb1 Pb 0.58399 0.81808 0.33145 1.00000
  Pb2 Pb 0.58399 0.18192 0.66855 1.00000
  Pb3 Pb 0.08399 0.83145 0.68192 1.00000
  Pb4 Pb 0.91601 0.31808 0.83145 1.00000
  Pb5 Pb 0.91601 0.68192 0.16855 1.00000
  Pb6 Pb 0.41601 0.33145 0.18192 1.00000
  Pb7 Pb 0.41601 0.66855 0.81808 1.00000
  Pb8 Pb 0.08399 0.16855 0.31808 1.00000
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