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Tb(CoP)3

Alexandria ALEX

Alex-ID: agm003549682 · Space group: R-3 (#148)

Basic Information

Formula
Tb(CoP)3
Alex-ID
agm003549682
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
224.16
ų
Cell a
6.3543
Å
Cell b
6.3543
Å
Cell c
7.3861
Å
α angle
64.52
°
β angle
64.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CoP)3
Tb
2.00 · 14.3%
Co
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.7446
eV/atom
Corrected total energy
-94.8910
eV
Raw total energy
-94.8910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1429
eV
DOS at Fermi level
10.9865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Tb(CoP)2 CoP

Computed at

2022-04-04 03:09:11.082343

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: agm003549682).

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 agm003549682
data_agm003549682
_cell_length_a     6.35425
_cell_length_b     6.35425
_cell_length_c     7.38606
_cell_angle_alpha  64.52282
_cell_angle_beta   64.52282
_cell_angle_gamma  60.00000
_cell_volume       224.15827
_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 0.33318 0.33318 0.00045 1.00000
  Tb2 Tb 0.66682 0.66682 0.99955 1.00000
  Co1 Co 0.47094 0.78174 0.62813 1.00000
  Co2 Co 0.78174 0.11919 0.62813 1.00000
  Co3 Co 0.11919 0.47094 0.62813 1.00000
  Co4 Co 0.88081 0.52906 0.37187 1.00000
  Co5 Co 0.21826 0.88081 0.37187 1.00000
  Co6 Co 0.52906 0.21826 0.37187 1.00000
  P1 P 0.22179 0.59213 0.28491 1.00000
  P2 P 0.90118 0.22179 0.28491 1.00000
  P3 P 0.59213 0.90118 0.28491 1.00000
  P4 P 0.40787 0.09882 0.71509 1.00000
  P5 P 0.09882 0.77821 0.71509 1.00000
  P6 P 0.77821 0.40787 0.71509 1.00000
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