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Ba2DyPaTe6

Alexandria ALEX

Alex-ID: agm017463059 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2DyPaTe6
Alex-ID
agm017463059
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
776.47
ų
Cell a
7.8601
Å
Cell b
8.5245
Å
Cell c
13.9661
Å
α angle
90.00
°
β angle
123.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyPaTe6
Ba
4.00 · 20.0%
Dy
2.00 · 10.0%
Pa
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.3598
eV/atom
Corrected total energy
-100.7918
eV
Raw total energy
-100.7918
eV

Electronic Structure

Indirect band gap
1.1092
eV
Direct band gap
1.1127
eV
DOS at Fermi level
-0.0334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ba5(PaTe4)3 Ba(DyTe2)2 PaTe3 BaTe

Computed at

2024-12-23 23:53:35

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: agm017463059).

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 agm017463059
data_agm017463059
_cell_length_a     7.86010
_cell_length_b     8.52454
_cell_length_c     13.96607
_cell_angle_alpha  90.00000
_cell_angle_beta   123.92643
_cell_angle_gamma  90.00000
_cell_volume       776.46710
_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 0.21426 0.59291 0.74871 1.00000
  Ba2 Ba 0.21426 0.90709 0.24871 1.00000
  Ba3 Ba 0.78574 0.40709 0.25129 1.00000
  Ba4 Ba 0.78574 0.09291 0.75129 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.13738 0.81066 0.95008 1.00000
  Te2 Te 0.13738 0.68934 0.45008 1.00000
  Te3 Te 0.86262 0.18934 0.04992 1.00000
  Te4 Te 0.86262 0.31066 0.54992 1.00000
  Te5 Te 0.73153 0.80450 0.55090 1.00000
  Te6 Te 0.73153 0.69550 0.05090 1.00000
  Te7 Te 0.26847 0.19550 0.44910 1.00000
  Te8 Te 0.26847 0.30450 0.94910 1.00000
  Te9 Te 0.35290 0.98459 0.75215 1.00000
  Te10 Te 0.35290 0.51541 0.25215 1.00000
  Te11 Te 0.64710 0.01541 0.24785 1.00000
  Te12 Te 0.64710 0.48459 0.74785 1.00000
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