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Na3Pr2ErTe6

Alexandria ALEX

Alex-ID: agm004613680 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pr2ErTe6
Alex-ID
agm004613680
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.94
ų
Cell a
7.8289
Å
Cell b
7.8289
Å
Cell c
8.0125
Å
α angle
99.38
°
β angle
99.38
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pr2ErTe6
Na
3.00 · 25.0%
Pr
2.00 · 16.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.3169
eV/atom
Corrected total energy
-52.7407
eV
Raw total energy
-52.7407
eV

Electronic Structure

Indirect band gap
1.2350
eV
Direct band gap
1.6615
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaPrTe2 NaErTe2

Computed at

2022-06-28 01:02:19.478520

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: agm004613680).

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 agm004613680
data_agm004613680
_cell_length_a     7.82894
_cell_length_b     7.82894
_cell_length_c     8.01245
_cell_angle_alpha  99.38263
_cell_angle_beta   99.38263
_cell_angle_gamma  120.02511
_cell_volume       401.94391
_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 0.16954 0.83046 0.50000 1.00000
  Na2 Na 0.83046 0.16954 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33379 0.66621 0.00000 1.00000
  Pr2 Pr 0.66621 0.33379 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92110 0.59849 0.76286 1.00000
  Te2 Te 0.75709 0.75709 0.23689 1.00000
  Te3 Te 0.07890 0.40151 0.23714 1.00000
  Te4 Te 0.59849 0.92110 0.76286 1.00000
  Te5 Te 0.24291 0.24291 0.76311 1.00000
  Te6 Te 0.40151 0.07890 0.23714 1.00000
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