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TbTh(Co3B2)2

Alexandria ALEX

Alex-ID: agm021978674 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TbTh(Co3B2)2
Alex-ID
agm021978674
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
134.61
ų
Cell a
3.0994
Å
Cell b
5.0112
Å
Cell c
8.6670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh(Co3B2)2
Tb
1.00 · 8.3%
Th
1.00 · 8.3%
Co
6.00 · 50.0%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.4697
eV/atom
Corrected total energy
-87.1439
eV
Raw total energy
-87.1439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0405
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Th2Co7B3 ThCo3B2 Th(Co2B)6 Tb(CoB)2

Computed at

2024-08-25 11:26:08.599569

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: agm021978674).

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 agm021978674
data_agm021978674
_cell_length_a     3.09942
_cell_length_b     5.01118
_cell_length_c     8.66701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.61373
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.74974 0.74837 1.00000
  Co4 Co 0.00000 0.25026 0.25163 1.00000
  Co5 Co 0.00000 0.25026 0.74837 1.00000
  Co6 Co 0.00000 0.74974 0.25163 1.00000
  B1 B 0.50000 0.50000 0.82990 1.00000
  B2 B 0.50000 0.00000 0.33696 1.00000
  B3 B 0.50000 0.00000 0.66304 1.00000
  B4 B 0.50000 0.50000 0.17010 1.00000
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