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Tb2ThP3

Alexandria ALEX

Alex-ID: agm005658729 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ThP3
Alex-ID
agm005658729
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.69
ų
Cell a
4.0367
Å
Cell b
8.1067
Å
Cell c
9.8974
Å
α angle
108.33
°
β angle
90.00
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThP3
Tb
4.00 · 33.3%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-1.3836
eV/atom
Corrected total energy
-82.4363
eV
Raw total energy
-82.4363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
4.6660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

TbTh4P5 Tb3ThP4

Computed at

2023-08-24 08:29:16.447494

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: agm005658729).

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 agm005658729
data_agm005658729
_cell_length_a     4.03667
_cell_length_b     8.10675
_cell_length_c     9.89741
_cell_angle_alpha  108.32696
_cell_angle_beta   90.00000
_cell_angle_gamma  104.41657
_cell_volume       296.69442
_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 0.16925 0.33851 0.33521 1.00000
  Tb2 Tb 0.83075 0.66149 0.66479 1.00000
  Tb3 Tb 0.32983 0.65966 0.16399 1.00000
  Tb4 Tb 0.67017 0.34034 0.83601 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97081 0.94163 0.19473 1.00000
  P2 P 0.02919 0.05837 0.80527 1.00000
  P3 P 0.69505 0.39011 0.13992 1.00000
  P4 P 0.30495 0.60989 0.86008 1.00000
  P5 P 0.35991 0.71981 0.47292 1.00000
  P6 P 0.64009 0.28019 0.52708 1.00000
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