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Tb6NdEr5

Alexandria ALEX

Alex-ID: agm006118820 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6NdEr5
Alex-ID
agm006118820
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
378.62
ų
Cell a
5.0101
Å
Cell b
7.9321
Å
Cell c
10.0410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NdEr5
Nd
1.00 · 8.3%
Tb
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-55.1300
eV
Raw total energy
-55.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
16.2286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Tb2NdEr6 Tb4NdEr Tb5Er4

Computed at

2023-09-02 10:27:20.784622

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: agm006118820).

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 agm006118820
data_agm006118820
_cell_length_a     5.01013
_cell_length_b     7.93212
_cell_length_c     10.04096
_cell_angle_alpha  90.00029
_cell_angle_beta   90.00088
_cell_angle_gamma  71.59014
_cell_volume       378.61558
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.16699 0.66608 0.25176 1.00000
  Tb2 Tb 0.16693 0.66608 0.74824 1.00000
  Tb3 Tb 0.49997 1.00000 0.74771 1.00000
  Tb4 Tb 0.50003 0.00000 0.25229 1.00000
  Tb5 Tb 0.83307 0.33392 0.25176 1.00000
  Tb6 Tb 0.83301 0.33392 0.74824 1.00000
  Er1 Er 0.33329 0.33342 0.50000 1.00000
  Er2 Er 0.66803 0.66395 1.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.33197 0.33605 0.00000 1.00000
  Er5 Er 0.66671 0.66658 0.50000 1.00000
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