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Tb3Pr(YAs2)4

Alexandria ALEX

Alex-ID: agm044172896 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Pr(YAs2)4
Alex-ID
agm044172896
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.24
ų
Cell a
8.3059
Å
Cell b
8.3059
Å
Cell c
8.3059
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr(YAs2)4
Tb
3.00 · 18.8%
Pr
1.00 · 6.3%
Y
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.5381
eV/atom
Corrected total energy
-106.3382
eV
Raw total energy
-106.3382
eV

Electronic Structure

Indirect band gap
0.0024
eV
Direct band gap
0.0024
eV
DOS at Fermi level
2.6022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbY3As4 Tb3YAs4 PrAs

Computed at

2025-03-25 04:22:56

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: agm044172896).

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 agm044172896
data_agm044172896
_cell_length_a     8.30588
_cell_length_b     8.30588
_cell_length_c     8.30588
_cell_angle_alpha  60.00737
_cell_angle_beta   60.00737
_cell_angle_gamma  60.00737
_cell_volume       405.24260
_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
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  As1 As 0.74636 0.25331 0.74636 1.00000
  As2 As 0.25331 0.74636 0.74636 1.00000
  As3 As 0.75021 0.75021 0.75021 1.00000
  As4 As 0.74636 0.74636 0.25331 1.00000
  As5 As 0.25364 0.25364 0.74669 1.00000
  As6 As 0.24979 0.24979 0.24979 1.00000
  As7 As 0.74669 0.25364 0.25364 1.00000
  As8 As 0.25364 0.74669 0.25364 1.00000
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