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Tb4CeTh3P8

Alexandria ALEX

Alex-ID: agm050897640 · Space group: R-3m (#166)

Basic Information

Formula
Tb4CeTh3P8
Alex-ID
agm050897640
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.83
ų
Cell a
8.1478
Å
Cell b
8.1478
Å
Cell c
8.1478
Å
α angle
60.27
°
β angle
60.27
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeTh3P8
Tb
4.00 · 25.0%
Ce
1.00 · 6.3%
Th
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.5868
eV/atom
Corrected total energy
-115.3973
eV
Raw total energy
-115.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5849
Total magnetisation
0.7024
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb3ThP4 CeThP2 CeTh2P3

Computed at

2025-02-03 00:31:14

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: agm050897640).

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 agm050897640
data_agm050897640
_cell_length_a     8.14778
_cell_length_b     8.14778
_cell_length_c     8.14778
_cell_angle_alpha  60.27209
_cell_angle_beta   60.27209
_cell_angle_gamma  60.27209
_cell_volume       384.83040
_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
  Ce1 Ce 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 0.74894 0.24762 0.74894 1.00000
  P2 P 0.24762 0.74894 0.74894 1.00000
  P3 P 0.75185 0.75185 0.75185 1.00000
  P4 P 0.74894 0.74894 0.24762 1.00000
  P5 P 0.25106 0.25106 0.75238 1.00000
  P6 P 0.24815 0.24815 0.24815 1.00000
  P7 P 0.75238 0.25106 0.25106 1.00000
  P8 P 0.25106 0.75238 0.25106 1.00000
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