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TbNd2DyEr2

Alexandria ALEX

Alex-ID: agm004741815 · Space group: Pmma (#51)

Basic Information

Formula
TbNd2DyEr2
Alex-ID
agm004741815
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
388.07
ų
Cell a
5.6565
Å
Cell b
7.0012
Å
Cell c
9.7993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2DyEr2
Tb
2.00 · 16.7%
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
0.0705
eV/atom
Corrected total energy
-54.9670
eV
Raw total energy
-54.9670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9168
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Tb(NdEr3)2 TbNd3Dy4 Nd3(DyEr2)2 Tb5Nd3

Computed at

2022-07-11 11:39:15.001003

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: agm004741815).

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 agm004741815
data_agm004741815
_cell_length_a     5.65645
_cell_length_b     7.00123
_cell_length_c     9.79926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.07131
_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 0.00738 0.49987 1.00000
  Tb2 Tb 0.00000 0.50738 0.50013 1.00000
  Nd1 Nd 0.50000 0.00780 0.00018 1.00000
  Nd2 Nd 0.00000 0.25797 0.17434 1.00000
  Nd3 Nd 0.50000 0.50780 0.99982 1.00000
  Nd4 Nd 0.00000 0.75797 0.82566 1.00000
  Dy1 Dy 0.50000 0.25723 0.66160 1.00000
  Dy2 Dy 0.50000 0.75723 0.33840 1.00000
  Er1 Er 0.00000 0.25789 0.83572 1.00000
  Er2 Er 0.50000 0.25734 0.33322 1.00000
  Er3 Er 0.00000 0.75789 0.16428 1.00000
  Er4 Er 0.50000 0.75734 0.66678 1.00000
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