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Tb2Ce3ThP6

Alexandria ALEX

Alex-ID: agm027096446 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce3ThP6
Alex-ID
agm027096446
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.58
ų
Cell a
9.1290
Å
Cell b
9.1290
Å
Cell c
8.1627
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce3ThP6
Tb
2.00 · 16.7%
Ce
3.00 · 25.0%
Th
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.5526
eV/atom
Corrected total energy
-85.5790
eV
Raw total energy
-85.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
14.7184
Total magnetisation
1.6797
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3ThP4 Ce3ThP4 Tb2CeP3

Computed at

2025-01-06 21:11:22

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: agm027096446).

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 agm027096446
data_agm027096446
_cell_length_a     9.12896
_cell_length_b     9.12896
_cell_length_c     8.16274
_cell_angle_alpha  77.00162
_cell_angle_beta   102.99838
_cell_angle_gamma  154.15220
_cell_volume       288.57800
_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 0.16795 0.83205 0.33549 1.00000
  Tb2 Tb 0.83205 0.16795 0.66451 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16702 0.83298 0.83162 1.00000
  Ce3 Ce 0.83298 0.16702 0.16838 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66764 0.33236 0.08548 1.00000
  P2 P 0.33297 0.66703 0.41792 1.00000
  P3 P 0.33236 0.66764 0.91452 1.00000
  P4 P 0.99877 0.00123 0.74695 1.00000
  P5 P 0.00123 0.99877 0.25305 1.00000
  P6 P 0.66703 0.33297 0.58208 1.00000
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