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Ba3PrEr3Te8

Alexandria ALEX

Alex-ID: agm004700643 · Space group: R-3m (#166)

Basic Information

Formula
Ba3PrEr3Te8
Alex-ID
agm004700643
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
557.38
ų
Cell a
9.0038
Å
Cell b
9.0001
Å
Cell c
9.4892
Å
α angle
118.29
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrEr3Te8
Ba
3.00 · 20.0%
Pr
1.00 · 6.7%
Er
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-1.5203
eV/atom
Corrected total energy
-72.1785
eV
Raw total energy
-72.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.4440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Ba(ErTe2)2 Er5Te6 PrTe BaTe

Computed at

2023-02-24 11:02:15.251274

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: agm004700643).

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 agm004700643
data_agm004700643
_cell_length_a     9.00377
_cell_length_b     9.00006
_cell_length_c     9.48920
_cell_angle_alpha  118.28662
_cell_angle_beta   90.00480
_cell_angle_gamma  119.99814
_cell_volume       557.38319
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26221 0.52445 0.28666 1.00000
  Te2 Te 0.73779 0.47555 0.71334 1.00000
  Te3 Te 0.75180 0.50363 0.27959 1.00000
  Te4 Te 0.24820 0.49637 0.72041 1.00000
  Te5 Te 0.75172 0.02774 0.27945 1.00000
  Te6 Te 0.24828 0.97226 0.72055 1.00000
  Te7 Te 0.27587 0.02773 0.27953 1.00000
  Te8 Te 0.72413 0.97227 0.72047 1.00000
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