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NdTm4Pb5

Alexandria ALEX

Alex-ID: agm003661028 · Space group: I4/m (#87)

Basic Information

Formula
NdTm4Pb5
Alex-ID
agm003661028
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
309.78
ų
Cell a
6.2849
Å
Cell b
7.6919
Å
Cell c
7.6919
Å
α angle
80.39
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm4Pb5
Nd
1.00 · 10.0%
Tm
4.00 · 40.0%
Pb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-44.0415
eV
Raw total energy
-44.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Nd2Tm3Pb4 TmPb Nd2Pb5

Computed at

2022-04-07 04:12:53.796097

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: agm003661028).

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 agm003661028
data_agm003661028
_cell_length_a     6.28494
_cell_length_b     7.69187
_cell_length_c     7.69187
_cell_angle_alpha  80.39187
_cell_angle_beta   65.88656
_cell_angle_gamma  65.88656
_cell_volume       309.78266
_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 0.00082 0.00000 0.00000 1.00000
  Tm1 Tm 0.39571 0.40124 0.80949 1.00000
  Tm2 Tm 0.79695 0.80949 0.59876 1.00000
  Tm3 Tm 0.20520 0.19051 0.40124 1.00000
  Tm4 Tm 0.60644 0.59876 0.19051 1.00000
  Pb1 Pb 0.90351 0.40659 0.78856 1.00000
  Pb2 Pb 0.31010 0.78856 0.59341 1.00000
  Pb3 Pb 0.69207 0.21144 0.40659 1.00000
  Pb4 Pb 0.09866 0.59341 0.21144 1.00000
  Pb5 Pb 0.50083 1.00000 1.00000 1.00000
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