Navigation

HEAS Data Platform · Materials Science Database

Nd5Tm5Pb6

Alexandria ALEX

Alex-ID: agm016844809 · Space group: Amm2 (#38)

Basic Information

Formula
Nd5Tm5Pb6
Alex-ID
agm016844809
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
487.28
ų
Cell a
9.1681
Å
Cell b
9.1681
Å
Cell c
6.6737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Tm5Pb6
Nd
5.00 · 31.3%
Tm
5.00 · 31.3%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.5256
eV/atom
Corrected total energy
-76.8798
eV
Raw total energy
-76.8798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.4716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C6_3_spg38

Decomposition

Nd3Tm2Pb3 Tm5Pb3

Computed at

2024-10-27 05:56:08.826562

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: agm016844809).

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 agm016844809
data_agm016844809
_cell_length_a     9.16810
_cell_length_b     9.16810
_cell_length_c     6.67372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69530
_cell_volume       487.28414
_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 0.76129 0.99966 0.50000 1.00000
  Nd2 Nd 0.99966 0.76129 0.50000 1.00000
  Nd3 Nd 0.75710 0.75710 0.00000 1.00000
  Nd4 Nd 0.23830 0.00168 0.00000 1.00000
  Nd5 Nd 0.00168 0.23830 0.00000 1.00000
  Tm1 Tm 0.33320 0.66768 0.25040 1.00000
  Tm2 Tm 0.66768 0.33320 0.25040 1.00000
  Tm3 Tm 0.66768 0.33320 0.74960 1.00000
  Tm4 Tm 0.33320 0.66768 0.74960 1.00000
  Tm5 Tm 0.24027 0.24027 0.50000 1.00000
  Pb1 Pb 0.59689 0.59689 0.50000 1.00000
  Pb2 Pb 0.39701 0.00439 0.50000 1.00000
  Pb3 Pb 0.00439 0.39701 0.50000 1.00000
  Pb4 Pb 0.39928 0.39928 0.00000 1.00000
  Pb5 Pb 0.60156 0.00079 0.00000 1.00000
  Pb6 Pb 0.00079 0.60156 0.00000 1.00000
Get direct link