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Tb4YTh3P8

Alexandria ALEX

Alex-ID: agm050854221 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4YTh3P8
Alex-ID
agm050854221
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.21
ų
Cell a
8.1375
Å
Cell b
8.1375
Å
Cell c
8.1375
Å
α angle
60.14
°
β angle
60.14
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4YTh3P8
Tb
4.00 · 25.0%
Y
1.00 · 6.3%
Th
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.6036
eV/atom
Corrected total energy
-116.1960
eV
Raw total energy
-116.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3ThP4 TbTh4P5 Y3ThP4

Computed at

2025-03-12 23:04:00

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: agm050854221).

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 agm050854221
data_agm050854221
_cell_length_a     8.13753
_cell_length_b     8.13753
_cell_length_c     8.13753
_cell_angle_alpha  60.13690
_cell_angle_beta   60.13690
_cell_angle_gamma  60.13690
_cell_volume       382.21468
_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 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.75020 0.24656 0.75020 1.00000
  P2 P 0.24656 0.75020 0.75020 1.00000
  P3 P 0.75204 0.75204 0.75204 1.00000
  P4 P 0.75020 0.75020 0.24656 1.00000
  P5 P 0.24980 0.24980 0.75344 1.00000
  P6 P 0.24796 0.24796 0.24796 1.00000
  P7 P 0.75344 0.24980 0.24980 1.00000
  P8 P 0.24980 0.75344 0.24980 1.00000
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