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Tb5Nd5(Ge5Ru2)4

Alexandria ALEX

Alex-ID: agm020409537 · Space group: Amm2 (#38)

Basic Information

Formula
Tb5Nd5(Ge5Ru2)4
Alex-ID
agm020409537
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
761.10
ų
Cell a
13.2268
Å
Cell b
13.2268
Å
Cell c
4.3504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd5(Ge5Ru2)4
Tb
5.00 · 13.2%
Nd
5.00 · 13.2%
Ge
20.00 · 52.6%
Ru
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.6626
eV/atom
Corrected total energy
-238.7550
eV
Raw total energy
-238.7550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.8370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C8D20_0_spg38

Decomposition

Tb3(Ge2Ru)2 Tb2Ge5Ru3 Nd2Ge5Ru3 Nd3Ge5

Computed at

2024-12-31 05:39:40

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: agm020409537).

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 agm020409537
data_agm020409537
_cell_length_a     13.22678
_cell_length_b     13.22678
_cell_length_c     4.35044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.04683
_cell_volume       761.09914
_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 0.17521 0.82479 0.00000 1.00000
  Tb2 Tb 0.82550 0.17450 0.00000 1.00000
  Tb3 Tb 0.67326 0.67477 0.00000 1.00000
  Tb4 Tb 0.32523 0.32674 0.00000 1.00000
  Tb5 Tb 0.38405 0.61595 0.00000 1.00000
  Nd1 Nd 0.61566 0.38434 0.00000 1.00000
  Nd2 Nd 0.88428 0.88403 0.00000 1.00000
  Nd3 Nd 0.11597 0.11572 0.00000 1.00000
  Nd4 Nd 0.00058 0.50016 0.50000 1.00000
  Nd5 Nd 0.49984 0.99942 0.50000 1.00000
  Ge1 Ge 0.06883 0.93117 0.50000 1.00000
  Ge2 Ge 0.93164 0.06836 0.50000 1.00000
  Ge3 Ge 0.56744 0.56835 0.50000 1.00000
  Ge4 Ge 0.43165 0.43256 0.50000 1.00000
  Ge5 Ge 0.16233 0.30179 0.50000 1.00000
  Ge6 Ge 0.83755 0.69882 0.50000 1.00000
  Ge7 Ge 0.66189 0.19888 0.50000 1.00000
  Ge8 Ge 0.33793 0.80013 0.50000 1.00000
  Ge9 Ge 0.80112 0.33811 0.50000 1.00000
  Ge10 Ge 0.19987 0.66207 0.50000 1.00000
  Ge11 Ge 0.69821 0.83767 0.50000 1.00000
  Ge12 Ge 0.30118 0.16245 0.50000 1.00000
  Ge13 Ge 0.16439 0.49596 0.00000 1.00000
  Ge14 Ge 0.83685 0.50715 0.00000 1.00000
  Ge15 Ge 0.66312 0.00587 0.00000 1.00000
  Ge16 Ge 0.33707 0.99355 0.00000 1.00000
  Ge17 Ge 0.99413 0.33688 0.00000 1.00000
  Ge18 Ge 0.00645 0.66293 0.00000 1.00000
  Ge19 Ge 0.50404 0.83561 0.00000 1.00000
  Ge20 Ge 0.49285 0.16315 0.00000 1.00000
  Ru1 Ru 0.24815 0.48011 0.50000 1.00000
  Ru2 Ru 0.75271 0.52124 0.50000 1.00000
  Ru3 Ru 0.74657 0.02111 0.50000 1.00000
  Ru4 Ru 0.25351 0.97890 0.50000 1.00000
  Ru5 Ru 0.97889 0.25343 0.50000 1.00000
  Ru6 Ru 0.02110 0.74649 0.50000 1.00000
  Ru7 Ru 0.51989 0.75185 0.50000 1.00000
  Ru8 Ru 0.47876 0.24729 0.50000 1.00000
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