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Tb2Nd3Er

Alexandria ALEX

Alex-ID: agm021024095 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Nd3Er
Alex-ID
agm021024095
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
399.30
ų
Cell a
9.5799
Å
Cell b
9.5799
Å
Cell c
11.7227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Er
Tb
4.00 · 33.3%
Nd
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-56.2588
eV
Raw total energy
-56.2588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
13.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6343_spg63

Decomposition

Tb(NdEr3)2 Tb5Nd3 Nd

Computed at

2025-02-07 10:40:19

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: agm021024095).

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 agm021024095
data_agm021024095
_cell_length_a     9.57992
_cell_length_b     9.57992
_cell_length_c     11.72271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.21364
_cell_volume       399.29824
_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 0.55558 0.44442 0.25000 1.00000
  Tb2 Tb 0.44442 0.55558 0.75000 1.00000
  Tb3 Tb 0.22170 0.77830 0.25000 1.00000
  Tb4 Tb 0.77830 0.22170 0.75000 1.00000
  Nd1 Nd 0.33454 0.66546 0.99810 1.00000
  Nd2 Nd 0.66546 0.33454 0.00190 1.00000
  Nd3 Nd 0.66546 0.33454 0.49810 1.00000
  Nd4 Nd 0.33454 0.66546 0.50190 1.00000
  Nd5 Nd 0.88985 0.11015 0.25000 1.00000
  Nd6 Nd 0.11015 0.88985 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
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