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TbNd2Dy5Th

Alexandria ALEX

Alex-ID: agm005166123 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbNd2Dy5Th
Alex-ID
agm005166123
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
606.70
ų
Cell a
5.7314
Å
Cell b
11.1329
Å
Cell c
9.8400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Dy5Th
Tb
2.00 · 11.1%
Nd
4.00 · 22.2%
Dy
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
0.1641
eV/atom
Corrected total energy
-86.2830
eV
Raw total energy
-86.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.7678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

TbNd3Dy4 TbDy5 Tb3Dy3Th2 DyTh

Computed at

2023-01-16 13:19:20.128253

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: agm005166123).

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 agm005166123
data_agm005166123
_cell_length_a     5.73137
_cell_length_b     11.13292
_cell_length_c     9.84002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.91622
_cell_volume       606.70475
_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 0.80862 0.61724 0.51699 1.00000
  Tb2 Tb 0.19138 0.38276 0.01699 1.00000
  Nd1 Nd 0.88531 0.77063 0.82757 1.00000
  Nd2 Nd 0.12978 0.25956 0.71152 1.00000
  Nd3 Nd 0.11469 0.22937 0.32757 1.00000
  Nd4 Nd 0.87022 0.74044 0.21152 1.00000
  Dy1 Dy 0.39722 0.79444 0.04061 1.00000
  Dy2 Dy 0.72928 0.45857 0.82792 1.00000
  Dy3 Dy 0.47020 0.94040 0.74143 1.00000
  Dy4 Dy 0.30566 0.61132 0.71585 1.00000
  Dy5 Dy 0.98515 0.97030 0.51618 1.00000
  Dy6 Dy 0.60278 0.20556 0.54061 1.00000
  Dy7 Dy 0.27072 0.54143 0.32792 1.00000
  Dy8 Dy 0.52980 0.05960 0.24143 1.00000
  Dy9 Dy 0.69434 0.38868 0.21585 1.00000
  Dy10 Dy 0.01485 0.02970 0.01618 1.00000
  Th1 Th 0.59475 0.18950 0.92589 1.00000
  Th2 Th 0.40525 0.81050 0.42589 1.00000
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