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Nd2TmPb3

Alexandria ALEX

Alex-ID: agm005664599 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2TmPb3
Alex-ID
agm005664599
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.82
ų
Cell a
5.0211
Å
Cell b
8.0544
Å
Cell c
9.1293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmPb3
Nd
4.00 · 33.3%
Tm
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.4664
eV/atom
Corrected total energy
-55.8790
eV
Raw total energy
-55.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
10.0312
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Nd2Tm3Pb4 NdPb2 NdPb

Computed at

2023-08-29 17:46:16.943621

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: agm005664599).

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 agm005664599
data_agm005664599
_cell_length_a     5.02109
_cell_length_b     8.05444
_cell_length_c     9.12933
_cell_angle_alpha  89.99901
_cell_angle_beta   89.99681
_cell_angle_gamma  71.83846
_cell_volume       350.81561
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33293 0.33413 0.50000 1.00000
  Nd4 Nd 0.66707 0.66587 0.50000 1.00000
  Tm1 Tm 0.33117 0.33766 0.00000 1.00000
  Tm2 Tm 0.66883 0.66234 1.00000 1.00000
  Pb1 Pb 0.83140 0.33693 0.75668 1.00000
  Pb2 Pb 0.50008 0.00000 0.24460 1.00000
  Pb3 Pb 0.16860 0.66307 0.24332 1.00000
  Pb4 Pb 0.83167 0.33693 0.24332 1.00000
  Pb5 Pb 0.16833 0.66307 0.75668 1.00000
  Pb6 Pb 0.49992 1.00000 0.75540 1.00000
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