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Tb5Sc5(Fe2Ge5)4

Alexandria ALEX

Alex-ID: agm019943365 · Space group: Amm2 (#38)

Basic Information

Formula
Tb5Sc5(Fe2Ge5)4
Alex-ID
agm019943365
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
663.09
ų
Cell a
12.6852
Å
Cell b
12.6852
Å
Cell c
4.1208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sc5(Fe2Ge5)4
Tb
5.00 · 13.2%
Sc
5.00 · 13.2%
Fe
8.00 · 21.1%
Ge
20.00 · 52.6%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.5666
eV/atom
Corrected total energy
-236.3973
eV
Raw total energy
-236.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
23.2118
Total magnetisation
3.7850
μB

Additional Information

Prototype ID

A5B5C8D20_1_spg38

Decomposition

Tb3Fe2Ge7 Tb3Ge4 Tb3Ge5 Sc4Fe4Ge7

Computed at

2025-01-29 09:11:08

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: agm019943365).

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 agm019943365
data_agm019943365
_cell_length_a     12.68515
_cell_length_b     12.68515
_cell_length_c     4.12080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.05244
_cell_volume       663.09011
_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 0.61272 0.38728 0.00000 1.00000
  Tb2 Tb 0.11336 0.11362 0.00000 1.00000
  Tb3 Tb 0.88638 0.88664 0.00000 1.00000
  Tb4 Tb 0.49947 0.99934 0.50000 1.00000
  Tb5 Tb 0.00066 0.50053 0.50000 1.00000
  Sc1 Sc 0.17396 0.82604 0.00000 1.00000
  Sc2 Sc 0.82661 0.17339 0.00000 1.00000
  Sc3 Sc 0.32669 0.32863 0.00000 1.00000
  Sc4 Sc 0.67137 0.67331 0.00000 1.00000
  Sc5 Sc 0.38720 0.61280 0.00000 1.00000
  Fe1 Fe 0.52179 0.75145 0.50000 1.00000
  Fe2 Fe 0.47656 0.24842 0.50000 1.00000
  Fe3 Fe 0.97682 0.25346 0.50000 1.00000
  Fe4 Fe 0.02332 0.74687 0.50000 1.00000
  Fe5 Fe 0.74654 0.02318 0.50000 1.00000
  Fe6 Fe 0.25313 0.97668 0.50000 1.00000
  Fe7 Fe 0.24855 0.47821 0.50000 1.00000
  Fe8 Fe 0.75158 0.52344 0.50000 1.00000
  Ge1 Ge 0.07136 0.92864 0.50000 1.00000
  Ge2 Ge 0.92872 0.07128 0.50000 1.00000
  Ge3 Ge 0.42838 0.43117 0.50000 1.00000
  Ge4 Ge 0.56883 0.57162 0.50000 1.00000
  Ge5 Ge 0.69539 0.84026 0.50000 1.00000
  Ge6 Ge 0.30343 0.15995 0.50000 1.00000
  Ge7 Ge 0.80330 0.34110 0.50000 1.00000
  Ge8 Ge 0.19849 0.65891 0.50000 1.00000
  Ge9 Ge 0.65890 0.19670 0.50000 1.00000
  Ge10 Ge 0.34109 0.80151 0.50000 1.00000
  Ge11 Ge 0.15974 0.30461 0.50000 1.00000
  Ge12 Ge 0.84005 0.69657 0.50000 1.00000
  Ge13 Ge 0.50799 0.82995 0.00000 1.00000
  Ge14 Ge 0.48793 0.16818 0.00000 1.00000
  Ge15 Ge 0.98921 0.33274 0.00000 1.00000
  Ge16 Ge 0.01133 0.66780 0.00000 1.00000
  Ge17 Ge 0.66726 0.01079 0.00000 1.00000
  Ge18 Ge 0.33220 0.98867 0.00000 1.00000
  Ge19 Ge 0.17005 0.49201 0.00000 1.00000
  Ge20 Ge 0.83182 0.51207 0.00000 1.00000
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