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Tb4Y3ThAs8

Alexandria ALEX

Alex-ID: agm048508274 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Y3ThAs8
Alex-ID
agm048508274
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
404.67
ų
Cell a
8.3035
Å
Cell b
8.3035
Å
Cell c
8.3035
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y3ThAs8
Tb
4.00 · 25.0%
Y
3.00 · 18.8%
Th
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.5404
eV/atom
Corrected total energy
-107.1838
eV
Raw total energy
-107.1838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Tb5ThAs6 Tb2Y3ThAs6 TbY3As4

Computed at

2025-01-17 16:49:29

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: agm048508274).

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 agm048508274
data_agm048508274
_cell_length_a     8.30352
_cell_length_b     8.30352
_cell_length_c     8.30352
_cell_angle_alpha  59.98284
_cell_angle_beta   59.98284
_cell_angle_gamma  59.98284
_cell_volume       404.67224
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74819 0.25220 0.74819 1.00000
  As2 As 0.25220 0.74819 0.74819 1.00000
  As3 As 0.74979 0.74979 0.74979 1.00000
  As4 As 0.74819 0.74819 0.25220 1.00000
  As5 As 0.25181 0.25181 0.74780 1.00000
  As6 As 0.25021 0.25021 0.25021 1.00000
  As7 As 0.74780 0.25181 0.25181 1.00000
  As8 As 0.25181 0.74780 0.25181 1.00000
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