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Na2Pr3SmTe6

Alexandria ALEX

Alex-ID: agm004645342 · Space group: C2/m (#12)

Basic Information

Formula
Na2Pr3SmTe6
Alex-ID
agm004645342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.58
ų
Cell a
7.8209
Å
Cell b
7.8209
Å
Cell c
7.8696
Å
α angle
99.51
°
β angle
99.51
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pr3SmTe6
Na
2.00 · 16.7%
Pr
3.00 · 25.0%
Sm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.3658
eV/atom
Corrected total energy
-56.9527
eV
Raw total energy
-56.9527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.8709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaPr3Te4 NaSmTe2

Computed at

2022-06-27 23:01:40.606498

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: agm004645342).

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 agm004645342
data_agm004645342
_cell_length_a     7.82091
_cell_length_b     7.82091
_cell_length_c     7.86961
_cell_angle_alpha  99.51477
_cell_angle_beta   99.51477
_cell_angle_gamma  119.96786
_cell_volume       393.57768
_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 0.33413 0.66587 0.00000 1.00000
  Na2 Na 0.66587 0.33413 0.00000 1.00000
  Pr1 Pr 0.16891 0.83109 0.50000 1.00000
  Pr2 Pr 0.83109 0.16891 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91857 0.58767 0.75556 1.00000
  Te2 Te 0.75276 0.75276 0.24837 1.00000
  Te3 Te 0.08143 0.41233 0.24444 1.00000
  Te4 Te 0.58767 0.91857 0.75556 1.00000
  Te5 Te 0.24724 0.24724 0.75163 1.00000
  Te6 Te 0.41233 0.08143 0.24444 1.00000
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