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Na(PmTl)3

Alexandria ALEX

Alex-ID: agm003545461 · Space group: C2/m (#12)

Basic Information

Formula
Na(PmTl)3
Alex-ID
agm003545461
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.56
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
8.6817
Å
α angle
91.94
°
β angle
91.94
°
γ angle
112.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PmTl)3
Na
2.00 · 14.3%
Pm
6.00 · 42.9%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.1774
eV/atom
Corrected total energy
-47.8228
eV
Raw total energy
-47.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.4818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

PmTl Na

Computed at

2022-04-03 04:03:48.831958

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: agm003545461).

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 agm003545461
data_agm003545461
_cell_length_a     7.33828
_cell_length_b     7.33828
_cell_length_c     8.68167
_cell_angle_alpha  91.93962
_cell_angle_beta   91.93962
_cell_angle_gamma  112.03651
_cell_volume       432.56197
_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 0.68820 0.68820 0.02746 1.00000
  Na2 Na 0.31180 0.31180 0.97254 1.00000
  Pm1 Pm 0.66832 0.66832 0.41629 1.00000
  Pm2 Pm 0.19909 0.80091 0.50000 1.00000
  Pm3 Pm 0.80091 0.19909 0.50000 1.00000
  Pm4 Pm 0.20816 0.79184 0.00000 1.00000
  Pm5 Pm 0.79184 0.20816 0.00000 1.00000
  Pm6 Pm 0.33168 0.33168 0.58371 1.00000
  Tl1 Tl 0.01120 0.01120 0.24455 1.00000
  Tl2 Tl 0.83608 0.53278 0.74276 1.00000
  Tl3 Tl 0.53278 0.83608 0.74276 1.00000
  Tl4 Tl 0.16392 0.46722 0.25724 1.00000
  Tl5 Tl 0.46722 0.16392 0.25724 1.00000
  Tl6 Tl 0.98880 0.98880 0.75545 1.00000
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