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TbNd3(ThP3)2

Alexandria ALEX

Alex-ID: agm004621152 · Space group: C2/m (#12)

Basic Information

Formula
TbNd3(ThP3)2
Alex-ID
agm004621152
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.64
ų
Cell a
7.1687
Å
Cell b
7.1687
Å
Cell c
7.1676
Å
α angle
99.57
°
β angle
99.57
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3(ThP3)2
Tb
1.00 · 8.3%
Nd
3.00 · 25.0%
Th
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.5793
eV/atom
Corrected total energy
-85.2055
eV
Raw total energy
-85.2055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.2905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3ThP4 Nd2ThP3 NdTh4P5

Computed at

2022-06-28 19:13:26.449573

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: agm004621152).

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 agm004621152
data_agm004621152
_cell_length_a     7.16867
_cell_length_b     7.16867
_cell_length_c     7.16760
_cell_angle_alpha  99.57439
_cell_angle_beta   99.57439
_cell_angle_gamma  120.05240
_cell_volume       300.63689
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16663 0.83337 0.50000 1.00000
  Nd2 Nd 0.83337 0.16663 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.33340 0.66660 0.00000 1.00000
  Th2 Th 0.66660 0.33340 0.00000 1.00000
  P1 P 0.91886 0.58730 0.75647 1.00000
  P2 P 0.74986 0.74986 0.24441 1.00000
  P3 P 0.08114 0.41270 0.24353 1.00000
  P4 P 0.58730 0.91886 0.75647 1.00000
  P5 P 0.25014 0.25014 0.75559 1.00000
  P6 P 0.41270 0.08114 0.24353 1.00000
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