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NaPr6Tl5

Alexandria ALEX

Alex-ID: agm003677575 · Space group: C2/m (#12)

Basic Information

Formula
NaPr6Tl5
Alex-ID
agm003677575
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.40
ų
Cell a
10.2775
Å
Cell b
6.7918
Å
Cell c
6.6966
Å
α angle
59.53
°
β angle
84.42
°
γ angle
78.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr6Tl5
Na
1.00 · 8.3%
Pr
6.00 · 50.0%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-43.8956
eV
Raw total energy
-43.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
11.7152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Pr5Tl3 PrTl Na

Computed at

2022-04-09 23:53:46.480777

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: agm003677575).

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 agm003677575
data_agm003677575
_cell_length_a     10.27747
_cell_length_b     6.79175
_cell_length_c     6.69665
_cell_angle_alpha  59.52906
_cell_angle_beta   84.41754
_cell_angle_gamma  78.94028
_cell_volume       395.39744
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.73186 0.09497 0.35917 1.00000
  Pr2 Pr 0.26814 0.54586 0.35917 1.00000
  Pr3 Pr 0.23396 0.28252 1.00000 1.00000
  Pr4 Pr 0.76604 0.71748 0.00000 1.00000
  Pr5 Pr 0.73186 0.45414 0.64083 1.00000
  Pr6 Pr 0.26814 0.90503 0.64083 1.00000
  Tl1 Tl 0.50000 0.13978 0.72045 1.00000
  Tl2 Tl 1.00000 0.30279 0.39443 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.69721 0.60557 1.00000
  Tl5 Tl 0.50000 0.86022 0.27955 1.00000
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