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TbNd2(DyEr2)2

Alexandria ALEX

Alex-ID: agm024467218 · Space group: C2/m (#12)

Basic Information

Formula
TbNd2(DyEr2)2
Alex-ID
agm024467218
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.99
ų
Cell a
9.4934
Å
Cell b
9.4934
Å
Cell c
9.5342
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2(DyEr2)2
Tb
1.00 · 11.1%
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-41.6755
eV
Raw total energy
-41.6755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1709
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

TbNd3Dy4 Nd3(DyEr2)2 Tb2NdEr6 TbDy5

Computed at

2024-12-11 03:04:39

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: agm024467218).

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 agm024467218
data_agm024467218
_cell_length_a     9.49336
_cell_length_b     9.49336
_cell_length_c     9.53419
_cell_angle_alpha  64.76518
_cell_angle_beta   115.23482
_cell_angle_gamma  158.23732
_cell_volume       286.99331
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.33435 0.66565 0.00011 1.00000
  Nd2 Nd 0.66565 0.33435 0.99989 1.00000
  Dy1 Dy 0.85274 0.14726 0.33741 1.00000
  Dy2 Dy 0.14726 0.85274 0.66259 1.00000
  Er1 Er 0.81461 0.18539 0.66336 1.00000
  Er2 Er 0.18539 0.81461 0.33664 1.00000
  Er3 Er 0.51921 0.48079 0.33521 1.00000
  Er4 Er 0.48079 0.51921 0.66479 1.00000
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