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HEAS Data Platform · Materials Science Database

TmSiNi6B

Alexandria ALEX

Alex-ID: agm005070646 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TmSiNi6B
Alex-ID
agm005070646
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.29
ų
Cell a
5.8328
Å
Cell b
7.6382
Å
Cell c
6.9434
Å
α angle
123.37
°
β angle
114.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSiNi6B
Tm
2.00 · 11.1%
Si
2.00 · 11.1%
Ni
12.00 · 66.7%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-106.9851
eV
Raw total energy
-106.9851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
8.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

TmSiNi4 TmNi4B Si2Ni6B

Computed at

2022-08-06 08:35:45.701409

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: agm005070646).

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 agm005070646
data_agm005070646
_cell_length_a     5.83279
_cell_length_b     7.63819
_cell_length_c     6.94340
_cell_angle_alpha  123.36927
_cell_angle_beta   114.83611
_cell_angle_gamma  90.00000
_cell_volume       223.29335
_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 0.70575 0.45575 0.41149 1.00000
  Tm2 Tm 0.29425 0.54425 0.58851 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.57346 0.82346 0.14692 1.00000
  Ni2 Ni 0.01712 0.26712 0.03424 1.00000
  Ni3 Ni 0.90359 0.10972 0.23756 1.00000
  Ni4 Ni 0.33397 0.62785 0.23756 1.00000
  Ni5 Ni 0.33397 0.10972 0.23756 1.00000
  Ni6 Ni 0.90359 0.62785 0.23756 1.00000
  Ni7 Ni 0.42654 0.17654 0.85308 1.00000
  Ni8 Ni 0.98288 0.73288 0.96576 1.00000
  Ni9 Ni 0.09641 0.89028 0.76244 1.00000
  Ni10 Ni 0.66603 0.37215 0.76244 1.00000
  Ni11 Ni 0.66603 0.89028 0.76244 1.00000
  Ni12 Ni 0.09641 0.37215 0.76244 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
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