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Tb(CoB)4

Alexandria ALEX

Alex-ID: agm014866862 · Space group: I4_1/acd (#142)

Basic Information

Formula
Tb(CoB)4
Alex-ID
agm014866862
Elements
3
Sites
36
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
351.42
ų
Cell a
8.6487
Å
Cell b
8.6487
Å
Cell c
8.6487
Å
α angle
131.88
°
β angle
131.88
°
γ angle
70.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CoB)4
Tb
4.00 · 11.1%
Co
16.00 · 44.4%
B
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.4783
eV/atom
Corrected total energy
-256.5688
eV
Raw total energy
-256.5688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
30.1746
Total magnetisation
-0.0770
μB

Additional Information

Prototype ID

AB4C4_52_spg142

Decomposition

Tb(CoB)4

Computed at

2024-08-25 11:36:56.503943

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: agm014866862).

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 agm014866862
data_agm014866862
_cell_length_a     8.64867
_cell_length_b     8.64867
_cell_length_c     8.64867
_cell_angle_alpha  131.88025
_cell_angle_beta   131.88025
_cell_angle_gamma  70.41822
_cell_volume       351.41578
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.75000 0.75000 0.00000 1.00000
  Tb4 Tb 0.25000 0.25000 0.00000 1.00000
  Co1 Co 0.69994 0.44323 0.01745 1.00000
  Co2 Co 0.19994 0.18249 0.25671 1.00000
  Co3 Co 0.93249 0.17578 0.48255 1.00000
  Co4 Co 0.43249 0.94994 0.75671 1.00000
  Co5 Co 0.05006 0.80677 0.48255 1.00000
  Co6 Co 0.55006 0.06751 0.24329 1.00000
  Co7 Co 0.81751 0.07422 0.01745 1.00000
  Co8 Co 0.31751 0.30006 0.74329 1.00000
  Co9 Co 0.92578 0.94323 0.74329 1.00000
  Co10 Co 0.42578 0.68249 0.98255 1.00000
  Co11 Co 0.19323 0.67578 0.24329 1.00000
  Co12 Co 0.69323 0.44994 0.51745 1.00000
  Co13 Co 0.82422 0.30677 0.75671 1.00000
  Co14 Co 0.32422 0.56751 0.51745 1.00000
  Co15 Co 0.55677 0.57422 0.25671 1.00000
  Co16 Co 0.05677 0.80006 0.98255 1.00000
  B1 B 0.01281 0.50474 0.17771 1.00000
  B2 B 0.51281 0.33510 0.50807 1.00000
  B3 B 0.08510 0.07704 0.32229 1.00000
  B4 B 0.58510 0.26281 0.00807 1.00000
  B5 B 0.73719 0.74526 0.32229 1.00000
  B6 B 0.23719 0.91490 0.99193 1.00000
  B7 B 0.66490 0.17296 0.17771 1.00000
  B8 B 0.16490 0.98719 0.49193 1.00000
  B9 B 0.82704 0.00474 0.49193 1.00000
  B10 B 0.32704 0.83510 0.82229 1.00000
  B11 B 0.25474 0.57704 0.99193 1.00000
  B12 B 0.75474 0.76281 0.67771 1.00000
  B13 B 0.92296 0.24526 0.00807 1.00000
  B14 B 0.42296 0.41490 0.67771 1.00000
  B15 B 0.49526 0.67296 0.50807 1.00000
  B16 B 0.99526 0.48719 0.82229 1.00000
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