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TbTm3Si4

Alexandria ALEX

Alex-ID: agm063131701 · Space group: Pmm2 (#25)

Basic Information

Formula
TbTm3Si4
Alex-ID
agm063131701
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
168.17
ų
Cell a
3.8049
Å
Cell b
4.2343
Å
Cell c
10.4380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm3Si4
Tb
1.00 · 12.5%
Tm
3.00 · 37.5%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.8154
eV/atom
Corrected total energy
-46.2618
eV
Raw total energy
-46.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0579
eV
DOS at Fermi level
5.3144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

TmSi TbSi

Computed at

2025-01-29 09:04:14

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: agm063131701).

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 agm063131701
data_agm063131701
_cell_length_a     3.80489
_cell_length_b     4.23435
_cell_length_c     10.43802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.16925
_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
  Tb1 Tb 0.50000 0.00000 0.85964 1.00000
  Tm1 Tm 0.50000 0.50000 0.35949 1.00000
  Tm2 Tm 0.00000 0.50000 0.63861 1.00000
  Tm3 Tm 0.00000 0.00000 0.14136 1.00000
  Si1 Si 0.50000 0.00000 0.57578 1.00000
  Si2 Si 0.50000 0.50000 0.07895 1.00000
  Si3 Si 0.00000 0.50000 0.92479 1.00000
  Si4 Si 0.00000 0.00000 0.42139 1.00000
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