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NaTm3Pb4

Alexandria ALEX

Alex-ID: agm005994766 · Space group: I4/mmm (#139)

Basic Information

Formula
NaTm3Pb4
Alex-ID
agm005994766
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.50
ų
Cell a
4.9945
Å
Cell b
4.9946
Å
Cell c
9.4767
Å
α angle
105.22
°
β angle
105.22
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm3Pb4
Pb
4.00 · 50.0%
Na
1.00 · 12.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-32.0815
eV
Raw total energy
-32.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
7.0997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

TmPb NaPb

Computed at

2023-09-30 18:28:03.167341

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: agm005994766).

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 agm005994766
data_agm005994766
_cell_length_a     4.99449
_cell_length_b     4.99457
_cell_length_c     9.47665
_cell_angle_alpha  105.21770
_cell_angle_beta   105.21641
_cell_angle_gamma  90.02440
_cell_volume       219.50087
_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 0.37524 0.37501 0.75040 1.00000
  Pb2 Pb 0.62476 0.62499 0.24960 1.00000
  Pb3 Pb 0.12502 0.12473 0.24961 1.00000
  Pb4 Pb 0.87498 0.87527 0.75039 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.75390 0.25390 0.50797 1.00000
  Tm3 Tm 0.24610 0.74610 0.49203 1.00000
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