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Tb4Nd3Cd4

Alexandria ALEX

Alex-ID: agm003378024 · Space group: Immm (#71)

Basic Information

Formula
Tb4Nd3Cd4
Alex-ID
agm003378024
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
332.91
ų
Cell a
5.3611
Å
Cell b
7.2496
Å
Cell c
9.6796
Å
α angle
111.99
°
β angle
106.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Cd4
Tb
4.00 · 36.4%
Nd
3.00 · 27.3%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.1045
eV/atom
Corrected total energy
-37.6902
eV
Raw total energy
-37.6902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

TbNdCd NdCd Tb2Cd

Computed at

2022-02-09 01:44:04.072109

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: agm003378024).

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 agm003378024
data_agm003378024
_cell_length_a     5.36109
_cell_length_b     7.24965
_cell_length_c     9.67958
_cell_angle_alpha  111.99228
_cell_angle_beta   106.07694
_cell_angle_gamma  90.00000
_cell_volume       332.91070
_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 0.31968 0.08695 0.63937 1.00000
  Tb2 Tb 0.68032 0.44758 0.36063 1.00000
  Tb3 Tb 0.68032 0.91305 0.36063 1.00000
  Tb4 Tb 0.31968 0.55242 0.63937 1.00000
  Nd1 Nd 0.10554 0.10554 0.21108 1.00000
  Nd2 Nd 0.89446 0.89446 0.78892 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.18254 0.68254 0.36507 1.00000
  Cd2 Cd 0.81746 0.31746 0.63493 1.00000
  Cd3 Cd 0.50000 0.79825 0.00000 1.00000
  Cd4 Cd 0.50000 0.20175 1.00000 1.00000
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