Navigation

HEAS Data Platform · Materials Science Database

NdTm5Pb6

Alexandria ALEX

Alex-ID: agm006116820 · Space group: Immm (#71)

Basic Information

Formula
NdTm5Pb6
Alex-ID
agm006116820
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.78
ų
Cell a
5.1009
Å
Cell b
8.8257
Å
Cell c
9.0470
Å
α angle
119.20
°
β angle
106.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm5Pb6
Pb
6.00 · 50.0%
Tm
5.00 · 41.7%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.3884
eV/atom
Corrected total energy
-54.0410
eV
Raw total energy
-54.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd2Tm3Pb4 TmPb Nd2Pb5

Computed at

2023-09-02 12:08:07.903601

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: agm006116820).

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 agm006116820
data_agm006116820
_cell_length_a     5.10088
_cell_length_b     8.82573
_cell_length_c     9.04699
_cell_angle_alpha  119.19608
_cell_angle_beta   106.68187
_cell_angle_gamma  89.99489
_cell_volume       335.77658
_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
  Pb1 Pb 0.83124 0.57825 0.66266 1.00000
  Pb2 Pb 0.83111 0.08441 0.66266 1.00000
  Pb3 Pb 0.50013 0.74349 1.00000 1.00000
  Pb4 Pb 0.49987 0.25651 0.00000 1.00000
  Pb5 Pb 0.16889 0.91559 0.33734 1.00000
  Pb6 Pb 0.16876 0.42175 0.33734 1.00000
  Tm1 Tm 0.66758 0.16768 0.33536 1.00000
  Tm2 Tm 0.33123 0.33101 0.66202 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66877 0.66899 0.33798 1.00000
  Tm5 Tm 0.33242 0.83232 0.66464 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Get direct link