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Tb2Nd5Cd

Alexandria ALEX

Alex-ID: agm003469736 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Nd5Cd
Alex-ID
agm003469736
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.03
ų
Cell a
7.1897
Å
Cell b
7.1896
Å
Cell c
7.1234
Å
α angle
120.27
°
β angle
120.28
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5Cd
Tb
2.00 · 25.0%
Nd
5.00 · 62.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0290
eV/atom
Corrected total energy
-34.2819
eV
Raw total energy
-34.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Tb2Cd Nd

Computed at

2022-05-02 15:10:11.437433

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: agm003469736).

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 agm003469736
data_agm003469736
_cell_length_a     7.18969
_cell_length_b     7.18964
_cell_length_c     7.12337
_cell_angle_alpha  120.27487
_cell_angle_beta   120.27676
_cell_angle_gamma  90.06671
_cell_volume       258.02613
_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 0.22205 0.72206 0.44427 1.00000
  Tb2 Tb 0.72228 0.22218 0.44427 1.00000
  Nd1 Nd 0.72270 0.22160 0.94429 1.00000
  Nd2 Nd 0.22255 0.22253 0.94406 1.00000
  Nd3 Nd 0.72145 0.72143 0.94392 1.00000
  Nd4 Nd 0.22176 0.72293 0.94468 1.00000
  Nd5 Nd 0.72210 0.72208 0.44417 1.00000
  Cd1 Cd 0.22213 0.22219 0.44435 1.00000
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