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Tm(Co3B2)2

Alexandria ALEX

Alex-ID: agm003661786 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm(Co3B2)2
Alex-ID
agm003661786
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
105.44
ų
Cell a
3.2422
Å
Cell b
6.1280
Å
Cell c
6.1280
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Co3B2)2
Tm
1.00 · 9.1%
Co
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-77.2562
eV
Raw total energy
-77.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9049
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Tm(Co2B)6 TmCo3B2 CoB

Computed at

2022-04-08 10:19:34.766979

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: agm003661786).

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 agm003661786
data_agm003661786
_cell_length_a     3.24218
_cell_length_b     6.12804
_cell_length_c     6.12804
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.44129
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.53529 0.07058 1.00000
  Co2 Co 0.50000 0.59463 0.79731 1.00000
  Co3 Co 0.00000 0.53529 0.46471 1.00000
  Co4 Co 0.00000 0.92942 0.46471 1.00000
  Co5 Co 0.50000 0.20269 0.79731 1.00000
  Co6 Co 0.50000 0.20269 0.40537 1.00000
  B1 B 0.50000 0.79235 0.58471 1.00000
  B2 B 0.50000 0.41529 0.20765 1.00000
  B3 B 0.50000 0.79235 0.20765 1.00000
  B4 B 0.00000 0.33333 0.66667 1.00000
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