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NdErPb

Alexandria ALEX

Alex-ID: agm070531007 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdErPb
Alex-ID
agm070531007
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.28
ų
Cell a
4.6725
Å
Cell b
4.6725
Å
Cell c
9.1874
Å
α angle
75.33
°
β angle
104.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErPb
Nd
2.00 · 33.3%
Er
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.4553
eV/atom
Corrected total energy
-28.8189
eV
Raw total energy
-28.8189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1384
Total magnetisation
0.6963
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

Nd3Er2Pb3 Er

Computed at

2025-04-16 02:56:18

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: agm070531007).

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 agm070531007
data_agm070531007
_cell_length_a     4.67246
_cell_length_b     4.67246
_cell_length_c     9.18743
_cell_angle_alpha  75.33206
_cell_angle_beta   104.66794
_cell_angle_gamma  90.00190
_cell_volume       187.27719
_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 0.17446 0.82554 0.35066 1.00000
  Nd2 Nd 0.82554 0.17446 0.64934 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.36762 0.63238 0.73309 1.00000
  Pb2 Pb 0.63238 0.36762 0.26691 1.00000
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