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Tb7Nd3Er2

Alexandria ALEX

Alex-ID: agm005609796 · Space group: R-3m (#166)

Basic Information

Formula
Tb7Nd3Er2
Alex-ID
agm005609796
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.02
ų
Cell a
6.5173
Å
Cell b
6.5173
Å
Cell c
11.9450
Å
α angle
74.17
°
β angle
74.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Nd3Er2
Tb
7.00 · 58.3%
Nd
3.00 · 25.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2931
eV/atom
Formation energy
0.2884
eV/atom
Corrected total energy
-52.4078
eV
Raw total energy
-52.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
19.6393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

Tb2NdEr6 Tb4NdEr Tb5Nd3

Computed at

2023-06-13 12:26:45.895509

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: agm005609796).

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 agm005609796
data_agm005609796
_cell_length_a     6.51730
_cell_length_b     6.51730
_cell_length_c     11.94503
_cell_angle_alpha  74.16882
_cell_angle_beta   74.16882
_cell_angle_gamma  60.00000
_cell_volume       417.02376
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.08226 0.58414 0.74947 1.00000
  Tb3 Tb 0.58414 0.58414 0.74947 1.00000
  Tb4 Tb 0.58414 0.08226 0.74947 1.00000
  Tb5 Tb 0.91774 0.41586 0.25053 1.00000
  Tb6 Tb 0.41586 0.91774 0.25053 1.00000
  Tb7 Tb 0.41586 0.41586 0.25053 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.15549 0.15549 0.53353 1.00000
  Nd3 Nd 0.84451 0.84451 0.46647 1.00000
  Er1 Er 0.33333 0.33333 0.00002 1.00000
  Er2 Er 0.66667 0.66667 0.99998 1.00000
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