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Tb5Sc5(Ge5Os2)4

Alexandria ALEX

Alex-ID: agm020462016 · Space group: Amm2 (#38)

Basic Information

Formula
Tb5Sc5(Ge5Os2)4
Alex-ID
agm020462016
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
718.50
ų
Cell a
12.9924
Å
Cell b
4.2566
Å
Cell c
12.9920
Å
α angle
90.00
°
β angle
90.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sc5(Ge5Os2)4
Tb
5.00 · 13.2%
Sc
5.00 · 13.2%
Ge
20.00 · 52.6%
Os
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.5347
eV/atom
Corrected total energy
-257.3244
eV
Raw total energy
-257.3244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
22.5411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C8D20_1_spg38

Decomposition

Tb5(Ge5Os2)2 Tb3Ge5 Tb5(Ge7Os2)2 ScGe2Os

Computed at

2025-01-29 09:42:07

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: agm020462016).

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 agm020462016
data_agm020462016
_cell_length_a     12.99236
_cell_length_b     4.25662
_cell_length_c     12.99203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.08086
_cell_angle_gamma  90.00000
_cell_volume       718.50444
_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 0.61785 0.00000 0.38213 1.00000
  Tb2 Tb 0.88198 0.00000 0.88174 1.00000
  Tb3 Tb 0.11828 0.00000 0.11801 1.00000
  Tb4 Tb 0.00094 0.50000 0.50031 1.00000
  Tb5 Tb 0.49967 0.50000 0.99908 1.00000
  Sc1 Sc 0.17129 0.00000 0.82878 1.00000
  Sc2 Sc 0.82965 0.00000 0.17033 1.00000
  Sc3 Sc 0.66886 0.00000 0.67105 1.00000
  Sc4 Sc 0.32891 0.00000 0.33112 1.00000
  Sc5 Sc 0.38082 0.00000 0.61916 1.00000
  Ge1 Ge 0.06878 0.50000 0.93123 1.00000
  Ge2 Ge 0.93145 0.50000 0.06852 1.00000
  Ge3 Ge 0.56775 0.50000 0.56795 1.00000
  Ge4 Ge 0.43202 0.50000 0.43228 1.00000
  Ge5 Ge 0.16688 0.50000 0.30425 1.00000
  Ge6 Ge 0.83324 0.50000 0.69715 1.00000
  Ge7 Ge 0.66639 0.50000 0.19707 1.00000
  Ge8 Ge 0.33393 0.50000 0.80158 1.00000
  Ge9 Ge 0.80296 0.50000 0.33360 1.00000
  Ge10 Ge 0.19840 0.50000 0.66608 1.00000
  Ge11 Ge 0.69573 0.50000 0.83313 1.00000
  Ge12 Ge 0.30287 0.50000 0.16674 1.00000
  Ge13 Ge 0.16141 0.00000 0.49258 1.00000
  Ge14 Ge 0.84085 0.00000 0.51138 1.00000
  Ge15 Ge 0.65919 0.00000 0.00779 1.00000
  Ge16 Ge 0.34091 0.00000 0.99006 1.00000
  Ge17 Ge 0.99230 0.00000 0.34072 1.00000
  Ge18 Ge 0.01000 0.00000 0.65915 1.00000
  Ge19 Ge 0.50742 0.00000 0.83857 1.00000
  Ge20 Ge 0.48860 0.00000 0.15917 1.00000
  Os1 Os 0.25085 0.50000 0.48298 1.00000
  Os2 Os 0.75096 0.50000 0.51820 1.00000
  Os3 Os 0.74823 0.50000 0.01882 1.00000
  Os4 Os 0.25163 0.50000 0.98097 1.00000
  Os5 Os 0.98117 0.50000 0.25173 1.00000
  Os6 Os 0.01900 0.50000 0.74839 1.00000
  Os7 Os 0.51703 0.50000 0.74913 1.00000
  Os8 Os 0.48179 0.50000 0.24906 1.00000
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