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Tb2Nd2Cd3

Alexandria ALEX

Alex-ID: agm011925006 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Nd2Cd3
Alex-ID
agm011925006
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.45
ų
Cell a
14.4057
Å
Cell b
14.4057
Å
Cell c
14.4057
Å
α angle
164.99
°
β angle
164.99
°
γ angle
21.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Cd3
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-23.3483
eV
Raw total energy
-23.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.0257
Total magnetisation
0.9848
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

NdCd Tb2Cd

Computed at

2025-04-17 19:25:39

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: agm011925006).

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 agm011925006
data_agm011925006
_cell_length_a     14.40569
_cell_length_b     14.40569
_cell_length_c     14.40569
_cell_angle_alpha  164.99162
_cell_angle_beta   164.99162
_cell_angle_gamma  21.28664
_cell_volume       200.44873
_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 0.29220 0.29220 0.00000 1.00000
  Tb2 Tb 0.70780 0.70780 0.00000 1.00000
  Nd1 Nd 0.43004 0.43004 0.00000 1.00000
  Nd2 Nd 0.56996 0.56996 0.00000 1.00000
  Cd1 Cd 0.14275 0.14275 1.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.85725 0.85725 0.00000 1.00000
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