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Tm9Sc3(CoBi2)2

Alexandria ALEX

Alex-ID: agm016331963 · Space group: Pm (#6)

Basic Information

Formula
Tm9Sc3(CoBi2)2
Alex-ID
agm016331963
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
463.56
ų
Cell a
8.1749
Å
Cell b
4.0472
Å
Cell c
14.0108
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm9Sc3(CoBi2)2
Tm
9.00 · 50.0%
Sc
3.00 · 16.7%
Co
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.4710
eV/atom
Corrected total energy
-97.4879
eV
Raw total energy
-97.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
20.5846
Total magnetisation
0.1677
μB

Additional Information

Prototype ID

A2B3C4D9_9_spg6

Decomposition

Tm5CoBi2 Tm3Sc3CoBi2 Tm

Computed at

2024-12-29 23:16:10

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: agm016331963).

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 agm016331963
data_agm016331963
_cell_length_a     8.17490
_cell_length_b     4.04723
_cell_length_c     14.01083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17505
_cell_angle_gamma  90.00000
_cell_volume       463.55578
_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 0.11552 0.00000 0.88735 1.00000
  Tm2 Tm 0.11585 0.00000 0.11445 1.00000
  Tm3 Tm 0.61382 0.00000 0.61075 1.00000
  Tm4 Tm 0.89092 0.50000 0.49827 1.00000
  Tm5 Tm 0.40431 0.50000 0.00180 1.00000
  Tm6 Tm 0.80827 0.50000 0.19210 1.00000
  Tm7 Tm 0.30663 0.50000 0.69192 1.00000
  Tm8 Tm 0.31218 0.50000 0.31194 1.00000
  Tm9 Tm 0.80819 0.50000 0.80891 1.00000
  Sc1 Sc 0.27357 0.00000 0.49990 1.00000
  Sc2 Sc 0.76732 0.00000 0.00059 1.00000
  Sc3 Sc 0.61558 0.00000 0.38668 1.00000
  Co1 Co 0.96915 0.50000 0.00141 1.00000
  Co2 Co 0.48717 0.50000 0.49035 1.00000
  Bi1 Bi 0.00109 0.00000 0.33553 1.00000
  Bi2 Bi 0.50264 0.00000 0.83354 1.00000
  Bi3 Bi 0.50469 0.00000 0.16987 1.00000
  Bi4 Bi 0.00331 0.00000 0.66465 1.00000
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