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HEAS Data Platform · Materials Science Database

TbTh5P6

Alexandria ALEX

Alex-ID: agm033658459 · Space group: C2/m (#12)

Basic Information

Formula
TbTh5P6
Alex-ID
agm033658459
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.95
ų
Cell a
9.2233
Å
Cell b
9.2233
Å
Cell c
8.2492
Å
α angle
77.10
°
β angle
102.90
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh5P6
Tb
1.00 · 8.3%
Th
5.00 · 41.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5600
eV/atom
Corrected total energy
-92.9238
eV
Raw total energy
-92.9238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbTh4P5 ThP

Computed at

2025-03-23 06:52:32

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: agm033658459).

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 agm033658459
data_agm033658459
_cell_length_a     9.22326
_cell_length_b     9.22326
_cell_length_c     8.24916
_cell_angle_alpha  77.09976
_cell_angle_beta   102.90024
_cell_angle_gamma  154.13978
_cell_volume       297.94608
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.16644 0.83356 0.33370 1.00000
  Th3 Th 0.83356 0.16644 0.66630 1.00000
  Th4 Th 0.16596 0.83404 0.83231 1.00000
  Th5 Th 0.83404 0.16596 0.16769 1.00000
  P1 P 0.66466 0.33534 0.58199 1.00000
  P2 P 0.33353 0.66647 0.91659 1.00000
  P3 P 0.33534 0.66466 0.41801 1.00000
  P4 P 0.00033 0.99967 0.25429 1.00000
  P5 P 0.99967 0.00033 0.74571 1.00000
  P6 P 0.66647 0.33353 0.08341 1.00000
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