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HEAS Data Platform · Materials Science Database

Tb12Co3H5

Alexandria ALEX

Alex-ID: agm001825199 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tb12Co3H5
Alex-ID
agm001825199
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,668.38
ų
Cell a
12.9411
Å
Cell b
12.9411
Å
Cell c
12.9411
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Co3H5
Co
12.00 · 15.0%
Tb
48.00 · 60.0%
H
20.00 · 25.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-390.7947
eV
Raw total energy
-390.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.0835
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Tb3Co Tb TbH2

Computed at

2022-03-05 14:25:13.117466

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: agm001825199).

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 agm001825199
data_agm001825199
_cell_length_a     12.94112
_cell_length_b     12.94112
_cell_length_c     12.94112
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1668.37680
_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
  Co1 Co 0.75000 0.37500 0.12500 1.00000
  Co2 Co 0.87500 0.75000 0.12500 1.00000
  Co3 Co 0.37500 0.75000 0.62500 1.00000
  Co4 Co 0.25000 0.12500 0.37500 1.00000
  Co5 Co 0.87500 0.12500 0.25000 1.00000
  Co6 Co 0.37500 0.62500 0.25000 1.00000
  Co7 Co 0.62500 0.37500 0.75000 1.00000
  Co8 Co 0.12500 0.87500 0.75000 1.00000
  Co9 Co 0.75000 0.87500 0.62500 1.00000
  Co10 Co 0.62500 0.25000 0.37500 1.00000
  Co11 Co 0.12500 0.25000 0.87500 1.00000
  Co12 Co 0.25000 0.62500 0.87500 1.00000
  Tb1 Tb 0.71804 0.12217 0.02933 1.00000
  Tb2 Tb 0.31129 0.52933 0.40716 1.00000
  Tb3 Tb 0.97067 0.37783 0.28196 1.00000
  Tb4 Tb 0.52933 0.21804 0.12217 1.00000
  Tb5 Tb 0.59587 0.71804 0.68871 1.00000
  Tb6 Tb 0.97067 0.59284 0.18871 1.00000
  Tb7 Tb 0.31129 0.78196 0.40413 1.00000
  Tb8 Tb 0.09284 0.90413 0.12217 1.00000
  Tb9 Tb 0.59284 0.97067 0.68871 1.00000
  Tb10 Tb 0.71804 0.59587 0.18871 1.00000
  Tb11 Tb 0.78196 0.47067 0.37783 1.00000
  Tb12 Tb 0.81129 0.90716 0.02933 1.00000
  Tb13 Tb 0.12217 0.71804 0.52933 1.00000
  Tb14 Tb 0.37783 0.40716 0.09587 1.00000
  Tb15 Tb 0.09587 0.90716 0.37783 1.00000
  Tb16 Tb 0.40413 0.12217 0.59284 1.00000
  Tb17 Tb 0.09587 0.18871 0.21804 1.00000
  Tb18 Tb 0.47067 0.68871 0.09284 1.00000
  Tb19 Tb 0.81129 0.90413 0.28196 1.00000
  Tb20 Tb 0.12217 0.40413 0.09284 1.00000
  Tb21 Tb 0.37783 0.97067 0.78196 1.00000
  Tb22 Tb 0.59284 0.62217 0.40413 1.00000
  Tb23 Tb 0.90716 0.81129 0.52933 1.00000
  Tb24 Tb 0.78196 0.31129 0.90413 1.00000
  Tb25 Tb 0.40716 0.37783 0.59587 1.00000
  Tb26 Tb 0.09284 0.18871 0.47067 1.00000
  Tb27 Tb 0.21804 0.68871 0.09587 1.00000
  Tb28 Tb 0.18871 0.09587 0.71804 1.00000
  Tb29 Tb 0.62217 0.02933 0.21804 1.00000
  Tb30 Tb 0.87783 0.59587 0.90716 1.00000
  Tb31 Tb 0.52933 0.31129 0.90716 1.00000
  Tb32 Tb 0.59587 0.87783 0.40716 1.00000
  Tb33 Tb 0.90413 0.81129 0.78196 1.00000
  Tb34 Tb 0.90413 0.09284 0.62217 1.00000
  Tb35 Tb 0.87783 0.28196 0.47067 1.00000
  Tb36 Tb 0.18871 0.09284 0.97067 1.00000
  Tb37 Tb 0.62217 0.59284 0.90413 1.00000
  Tb38 Tb 0.40716 0.02933 0.31129 1.00000
  Tb39 Tb 0.28196 0.40413 0.81129 1.00000
  Tb40 Tb 0.21804 0.52933 0.62217 1.00000
  Tb41 Tb 0.90716 0.09587 0.87783 1.00000
  Tb42 Tb 0.68871 0.21804 0.59587 1.00000
  Tb43 Tb 0.47067 0.78196 0.87783 1.00000
  Tb44 Tb 0.02933 0.40716 0.81129 1.00000
  Tb45 Tb 0.40413 0.28196 0.31129 1.00000
  Tb46 Tb 0.02933 0.62217 0.71804 1.00000
  Tb47 Tb 0.68871 0.47067 0.59284 1.00000
  Tb48 Tb 0.28196 0.87783 0.97067 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
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