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Na2Tm2Pb3

Alexandria ALEX

Alex-ID: agm005558905 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tm2Pb3
Alex-ID
agm005558905
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.10
ų
Cell a
4.9079
Å
Cell b
5.4036
Å
Cell c
9.5129
Å
α angle
87.99
°
β angle
104.98
°
γ angle
117.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tm2Pb3
Na
2.00 · 28.6%
Tm
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.2338
eV/atom
Corrected total energy
-24.3429
eV
Raw total energy
-24.3429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
2.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

Na5Pb2 Tm5Pb4 NaPb

Computed at

2023-06-09 10:36:24.440993

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: agm005558905).

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 agm005558905
data_agm005558905
_cell_length_a     4.90791
_cell_length_b     5.40355
_cell_length_c     9.51293
_cell_angle_alpha  87.99074
_cell_angle_beta   104.98025
_cell_angle_gamma  117.02423
_cell_volume       216.10345
_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
  Na1 Na 0.28231 0.16999 0.39560 1.00000
  Na2 Na 0.71769 0.83001 0.60440 1.00000
  Tm1 Tm 0.76916 0.40866 0.13070 1.00000
  Tm2 Tm 0.23084 0.59134 0.86930 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.48012 0.20123 0.75717 1.00000
  Pb3 Pb 0.51988 0.79877 0.24283 1.00000
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