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TbNd6Tm5

Alexandria ALEX

Alex-ID: agm006118750 · Space group: Immm (#71)

Basic Information

Formula
TbNd6Tm5
Alex-ID
agm006118750
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.10
ų
Cell a
5.1168
Å
Cell b
10.0071
Å
Cell c
9.4985
Å
α angle
121.79
°
β angle
105.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd6Tm5
Tb
1.00 · 8.3%
Tm
5.00 · 41.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-55.3742
eV
Raw total energy
-55.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.0354
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd TbTm5

Computed at

2023-09-17 22:20:28.403164

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: agm006118750).

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 agm006118750
data_agm006118750
_cell_length_a     5.11681
_cell_length_b     10.00713
_cell_length_c     9.49855
_cell_angle_alpha  121.78821
_cell_angle_beta   105.62877
_cell_angle_gamma  90.00016
_cell_volume       392.10045
_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 0.66714 0.16716 0.33431 1.00000
  Tm2 Tm 0.33328 0.33327 0.66654 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66672 0.66673 0.33346 1.00000
  Tm5 Tm 0.33286 0.83284 0.66569 1.00000
  Nd1 Nd 0.83332 0.58277 0.66658 1.00000
  Nd2 Nd 0.83330 0.08381 0.66658 1.00000
  Nd3 Nd 0.50002 0.74906 0.00000 1.00000
  Nd4 Nd 0.49998 0.25094 1.00000 1.00000
  Nd5 Nd 0.16670 0.91619 0.33342 1.00000
  Nd6 Nd 0.16668 0.41723 0.33342 1.00000
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