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Na3Pr(ErTe2)4

Alexandria ALEX

Alex-ID: agm043653643 · Space group: R-3m (#166)

Basic Information

Formula
Na3Pr(ErTe2)4
Alex-ID
agm043653643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.22
ų
Cell a
8.9720
Å
Cell b
8.9720
Å
Cell c
8.9720
Å
α angle
58.59
°
β angle
58.59
°
γ angle
58.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pr(ErTe2)4
Na
3.00 · 18.8%
Pr
1.00 · 6.3%
Er
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.3065
eV/atom
Corrected total energy
-73.0295
eV
Raw total energy
-73.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrErTe2 NaErTe2

Computed at

2025-02-05 15:31:56

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: agm043653643).

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 agm043653643
data_agm043653643
_cell_length_a     8.97200
_cell_length_b     8.97200
_cell_length_c     8.97200
_cell_angle_alpha  58.58998
_cell_angle_beta   58.58998
_cell_angle_gamma  58.58998
_cell_volume       494.22041
_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 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.75547 0.25181 0.75547 1.00000
  Te2 Te 0.75547 0.75547 0.25181 1.00000
  Te3 Te 0.74441 0.74441 0.74441 1.00000
  Te4 Te 0.25181 0.75547 0.75547 1.00000
  Te5 Te 0.74819 0.24453 0.24453 1.00000
  Te6 Te 0.25559 0.25559 0.25559 1.00000
  Te7 Te 0.24453 0.24453 0.74819 1.00000
  Te8 Te 0.24453 0.74819 0.24453 1.00000
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