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HEAS Data Platform · Materials Science Database

Tm6Co30Si19

Alexandria ALEX

Alex-ID: agm009626953 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Tm6Co30Si19
Alex-ID
agm009626953
Elements
3
Sites
110
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,381.86
ų
Cell a
20.9023
Å
Cell b
20.9023
Å
Cell c
3.6521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Co30Si19
Tm
12.00 · 10.9%
Co
60.00 · 54.5%
Si
38.00 · 34.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6436
eV/atom
Corrected total energy
-757.9559
eV
Raw total energy
-757.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
70.4378
Total magnetisation
4.9314
μB

Additional Information

Prototype ID

A6B19C30_1_spg176

Decomposition

Tm6Co30Si19

Computed at

2024-11-09 04:56:09.234694

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: agm009626953).

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 agm009626953
data_agm009626953
_cell_length_a     20.90231
_cell_length_b     20.90231
_cell_length_c     3.65211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1381.85569
_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 0.77149 0.03649 0.25000 1.00000
  Tm2 Tm 0.51914 0.13506 0.25000 1.00000
  Tm3 Tm 0.38408 0.51914 0.75000 1.00000
  Tm4 Tm 0.61592 0.48086 0.25000 1.00000
  Tm5 Tm 0.73500 0.77149 0.75000 1.00000
  Tm6 Tm 0.26500 0.22851 0.25000 1.00000
  Tm7 Tm 0.13506 0.61592 0.75000 1.00000
  Tm8 Tm 0.22851 0.96351 0.75000 1.00000
  Tm9 Tm 0.48086 0.86494 0.75000 1.00000
  Tm10 Tm 0.03649 0.26500 0.75000 1.00000
  Tm11 Tm 0.86494 0.38408 0.25000 1.00000
  Tm12 Tm 0.96351 0.73500 0.25000 1.00000
  Co1 Co 0.39093 0.10019 0.75000 1.00000
  Co2 Co 0.94244 0.13738 0.25000 1.00000
  Co3 Co 0.00277 0.35688 0.25000 1.00000
  Co4 Co 0.91392 0.92276 0.75000 1.00000
  Co5 Co 0.79651 0.59465 0.25000 1.00000
  Co6 Co 0.86348 0.15703 0.75000 1.00000
  Co7 Co 0.55474 0.65927 0.75000 1.00000
  Co8 Co 0.86262 0.80507 0.25000 1.00000
  Co9 Co 0.35688 0.35411 0.75000 1.00000
  Co10 Co 0.13652 0.84297 0.25000 1.00000
  Co11 Co 0.30188 0.75631 0.75000 1.00000
  Co12 Co 0.29354 0.13652 0.75000 1.00000
  Co13 Co 0.54913 0.03945 0.75000 1.00000
  Co14 Co 0.00884 0.08608 0.75000 1.00000
  Co15 Co 0.60907 0.89981 0.25000 1.00000
  Co16 Co 0.25543 0.64674 0.25000 1.00000
  Co17 Co 0.54557 0.30188 0.25000 1.00000
  Co18 Co 0.92276 0.00884 0.25000 1.00000
  Co19 Co 0.05756 0.86262 0.75000 1.00000
  Co20 Co 0.39131 0.74457 0.25000 1.00000
  Co21 Co 0.74457 0.35326 0.75000 1.00000
  Co22 Co 0.44526 0.34073 0.25000 1.00000
  Co23 Co 0.50967 0.54913 0.25000 1.00000
  Co24 Co 0.13738 0.19493 0.75000 1.00000
  Co25 Co 0.35326 0.60869 0.25000 1.00000
  Co26 Co 0.19493 0.05756 0.25000 1.00000
  Co27 Co 0.49033 0.45087 0.75000 1.00000
  Co28 Co 0.10453 0.44526 0.75000 1.00000
  Co29 Co 0.99116 0.91392 0.25000 1.00000
  Co30 Co 0.15703 0.29354 0.25000 1.00000
  Co31 Co 0.64589 0.00277 0.75000 1.00000
  Co32 Co 0.70927 0.60907 0.75000 1.00000
  Co33 Co 0.40535 0.20186 0.25000 1.00000
  Co34 Co 0.89547 0.55474 0.25000 1.00000
  Co35 Co 0.80507 0.94244 0.75000 1.00000
  Co36 Co 0.10019 0.70927 0.25000 1.00000
  Co37 Co 0.08608 0.07724 0.25000 1.00000
  Co38 Co 0.03945 0.49033 0.25000 1.00000
  Co39 Co 0.96055 0.50967 0.75000 1.00000
  Co40 Co 0.70646 0.86348 0.25000 1.00000
  Co41 Co 0.79814 0.20349 0.25000 1.00000
  Co42 Co 0.69812 0.24369 0.25000 1.00000
  Co43 Co 0.75631 0.45443 0.25000 1.00000
  Co44 Co 0.45087 0.96055 0.25000 1.00000
  Co45 Co 0.24369 0.54557 0.75000 1.00000
  Co46 Co 0.34073 0.89547 0.75000 1.00000
  Co47 Co 0.89981 0.29073 0.75000 1.00000
  Co48 Co 0.64674 0.39131 0.75000 1.00000
  Co49 Co 0.45443 0.69812 0.75000 1.00000
  Co50 Co 0.20186 0.79651 0.75000 1.00000
  Co51 Co 0.29073 0.39093 0.25000 1.00000
  Co52 Co 0.59465 0.79814 0.75000 1.00000
  Co53 Co 0.65927 0.10453 0.25000 1.00000
  Co54 Co 0.84297 0.70646 0.75000 1.00000
  Co55 Co 0.35411 0.99723 0.25000 1.00000
  Co56 Co 0.60869 0.25543 0.75000 1.00000
  Co57 Co 0.99723 0.64312 0.75000 1.00000
  Co58 Co 0.64312 0.64589 0.25000 1.00000
  Co59 Co 0.07724 0.99116 0.75000 1.00000
  Co60 Co 0.20349 0.40535 0.75000 1.00000
  Si1 Si 0.10843 0.93667 0.25000 1.00000
  Si2 Si 0.61551 0.73937 0.25000 1.00000
  Si3 Si 0.57046 0.98473 0.25000 1.00000
  Si4 Si 0.42954 0.01527 0.75000 1.00000
  Si5 Si 0.06333 0.17176 0.25000 1.00000
  Si6 Si 0.33333 0.66667 0.75000 1.00000
  Si7 Si 0.77870 0.26432 0.75000 1.00000
  Si8 Si 0.82824 0.89157 0.25000 1.00000
  Si9 Si 0.16300 0.52543 0.25000 1.00000
  Si10 Si 0.58574 0.57046 0.75000 1.00000
  Si11 Si 0.08239 0.76659 0.75000 1.00000
  Si12 Si 0.23341 0.31581 0.75000 1.00000
  Si13 Si 0.66667 0.33333 0.25000 1.00000
  Si14 Si 0.26432 0.48562 0.25000 1.00000
  Si15 Si 0.31581 0.08239 0.25000 1.00000
  Si16 Si 0.26063 0.87614 0.25000 1.00000
  Si17 Si 0.01527 0.58574 0.25000 1.00000
  Si18 Si 0.76659 0.68419 0.25000 1.00000
  Si19 Si 0.22130 0.73568 0.25000 1.00000
  Si20 Si 0.68419 0.91761 0.75000 1.00000
  Si21 Si 0.38449 0.26063 0.75000 1.00000
  Si22 Si 0.87614 0.61551 0.75000 1.00000
  Si23 Si 0.51438 0.77870 0.25000 1.00000
  Si24 Si 0.93667 0.82824 0.75000 1.00000
  Si25 Si 0.36243 0.83700 0.25000 1.00000
  Si26 Si 0.91761 0.23341 0.25000 1.00000
  Si27 Si 0.47457 0.63757 0.25000 1.00000
  Si28 Si 0.17176 0.10843 0.75000 1.00000
  Si29 Si 0.83700 0.47457 0.75000 1.00000
  Si30 Si 0.41426 0.42954 0.25000 1.00000
  Si31 Si 0.52543 0.36243 0.75000 1.00000
  Si32 Si 0.89157 0.06333 0.75000 1.00000
  Si33 Si 0.73937 0.12386 0.75000 1.00000
  Si34 Si 0.48562 0.22130 0.75000 1.00000
  Si35 Si 0.63757 0.16300 0.75000 1.00000
  Si36 Si 0.98473 0.41426 0.75000 1.00000
  Si37 Si 0.73568 0.51438 0.75000 1.00000
  Si38 Si 0.12386 0.38449 0.25000 1.00000
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