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Na(PrTl)3

Alexandria ALEX

Alex-ID: agm003545459 · Space group: C2/m (#12)

Basic Information

Formula
Na(PrTl)3
Alex-ID
agm003545459
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.75
ų
Cell a
7.4371
Å
Cell b
7.4371
Å
Cell c
8.7747
Å
α angle
92.28
°
β angle
92.28
°
γ angle
112.34
°

Composition

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

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-48.2014
eV
Raw total energy
-48.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.2119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

PrTl Na

Computed at

2022-04-03 04:01:33.933641

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: agm003545459).

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 agm003545459
data_agm003545459
_cell_length_a     7.43706
_cell_length_b     7.43706
_cell_length_c     8.77468
_cell_angle_alpha  92.28353
_cell_angle_beta   92.28353
_cell_angle_gamma  112.33844
_cell_volume       447.75322
_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 0.69116 0.69116 0.02380 1.00000
  Na2 Na 0.30884 0.30884 0.97620 1.00000
  Pr1 Pr 0.66646 0.66646 0.41290 1.00000
  Pr2 Pr 0.19650 0.80350 0.50000 1.00000
  Pr3 Pr 0.80350 0.19650 0.50000 1.00000
  Pr4 Pr 0.20969 0.79031 0.00000 1.00000
  Pr5 Pr 0.79031 0.20969 0.00000 1.00000
  Pr6 Pr 0.33354 0.33354 0.58710 1.00000
  Tl1 Tl 0.01413 0.01413 0.24310 1.00000
  Tl2 Tl 0.83419 0.53370 0.74199 1.00000
  Tl3 Tl 0.53370 0.83419 0.74199 1.00000
  Tl4 Tl 0.16581 0.46630 0.25801 1.00000
  Tl5 Tl 0.46630 0.16581 0.25801 1.00000
  Tl6 Tl 0.98587 0.98587 0.75690 1.00000
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