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HEAS Data Platform · Materials Science Database

Tm4Al4Co12B3C

Alexandria ALEX

Alex-ID: agm010977565 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Tm4Al4Co12B3C
Alex-ID
agm010977565
Elements
5
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
300.99
ų
Cell a
5.1355
Å
Cell b
5.1355
Å
Cell c
13.1783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Al4Co12B3C
Tm
4.00 · 16.7%
Al
4.00 · 16.7%
Co
12.00 · 50.0%
B
3.00 · 12.5%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5150
eV/atom
Corrected total energy
-159.7537
eV
Raw total energy
-159.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3274
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4D4E12_2_spg187

Decomposition

Tm4Al4Co12B3C

Computed at

2024-04-21 08:07:47.162438

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: agm010977565).

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 agm010977565
data_agm010977565
_cell_length_a     5.13547
_cell_length_b     5.13547
_cell_length_c     13.17834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.98984
_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 0.33333 0.66667 0.75128 1.00000
  Tm2 Tm 0.33333 0.66667 0.24872 1.00000
  Tm3 Tm 0.33333 0.66667 0.50000 1.00000
  Tm4 Tm 0.33333 0.66667 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.74931 1.00000
  Al2 Al 0.66667 0.33333 0.25069 1.00000
  Al3 Al 0.00000 0.00000 0.25229 1.00000
  Al4 Al 0.00000 0.00000 0.74771 1.00000
  Co1 Co 0.83084 0.66169 0.59937 1.00000
  Co2 Co 0.83352 0.66704 0.10359 1.00000
  Co3 Co 0.33831 0.16916 0.59937 1.00000
  Co4 Co 0.33296 0.16648 0.10359 1.00000
  Co5 Co 0.83084 0.16916 0.59937 1.00000
  Co6 Co 0.83352 0.16648 0.10359 1.00000
  Co7 Co 0.83084 0.66169 0.40063 1.00000
  Co8 Co 0.83352 0.66704 0.89641 1.00000
  Co9 Co 0.33831 0.16916 0.40063 1.00000
  Co10 Co 0.33296 0.16648 0.89641 1.00000
  Co11 Co 0.83084 0.16916 0.40063 1.00000
  Co12 Co 0.83352 0.16648 0.89641 1.00000
  B1 B 0.66667 0.33333 0.00000 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  C1 C 0.66667 0.33333 0.50000 1.00000
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