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TbTm2(MnSi)6

Alexandria ALEX

Alex-ID: agm020437986 · Space group: I4/mmm (#139)

Basic Information

Formula
TbTm2(MnSi)6
Alex-ID
agm020437986
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.95
ų
Cell a
15.6883
Å
Cell b
15.6883
Å
Cell c
15.6883
Å
α angle
165.81
°
β angle
165.81
°
γ angle
20.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTm2(MnSi)6
Tb
1.00 · 6.7%
Tm
2.00 · 13.3%
Mn
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6239
eV/atom
Corrected total energy
-110.4889
eV
Raw total energy
-110.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1611
Total magnetisation
10.5219
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

TbTm(MnSi)4 Tm(MnSi)2

Computed at

2024-11-05 07:34:57.094960

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: agm020437986).

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 agm020437986
data_agm020437986
_cell_length_a     15.68833
_cell_length_b     15.68833
_cell_length_c     15.68833
_cell_angle_alpha  165.81171
_cell_angle_beta   165.81171
_cell_angle_gamma  20.11722
_cell_volume       231.95171
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33293 0.33293 0.00000 1.00000
  Tm2 Tm 0.66707 0.66707 0.00000 1.00000
  Mn1 Mn 0.41588 0.91588 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  Mn3 Mn 0.08412 0.58412 0.50000 1.00000
  Mn4 Mn 0.91588 0.41588 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.58412 0.08412 0.50000 1.00000
  Si1 Si 0.45959 0.45959 0.00000 1.00000
  Si2 Si 0.79344 0.79344 0.00000 1.00000
  Si3 Si 0.12753 0.12753 0.00000 1.00000
  Si4 Si 0.87247 0.87247 0.00000 1.00000
  Si5 Si 0.20656 0.20656 0.00000 1.00000
  Si6 Si 0.54041 0.54041 0.00000 1.00000
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