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Tb3Nd2Er7

Alexandria ALEX

Alex-ID: agm005609828 · Space group: P2/m (#10)

Basic Information

Formula
Tb3Nd2Er7
Alex-ID
agm005609828
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
382.82
ų
Cell a
3.5075
Å
Cell b
6.3094
Å
Cell c
17.8565
Å
α angle
75.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd2Er7
Tb
3.00 · 25.0%
Nd
2.00 · 16.7%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
0.0851
eV/atom
Corrected total energy
-54.3608
eV
Raw total energy
-54.3608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
17.5481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Tb2NdEr6 Tb(NdEr3)2 Tb5Nd3

Computed at

2023-06-13 12:54:05.502005

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: agm005609828).

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 agm005609828
data_agm005609828
_cell_length_a     3.50746
_cell_length_b     6.30939
_cell_length_c     17.85649
_cell_angle_alpha  75.64152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.81977
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.11007 0.34223 1.00000
  Tb3 Tb 0.00000 0.88993 0.65777 1.00000
  Nd1 Nd 0.50000 0.61566 0.32599 1.00000
  Nd2 Nd 0.50000 0.38434 0.67401 1.00000
  Er1 Er 0.50000 0.24390 0.50061 1.00000
  Er2 Er 0.50000 0.75610 0.49939 1.00000
  Er3 Er 0.00000 0.56270 0.16276 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.00000 0.43730 0.83724 1.00000
  Er6 Er 0.50000 0.93828 0.83449 1.00000
  Er7 Er 0.50000 0.06172 0.16551 1.00000
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