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Tb4Nd3Ga4

Alexandria ALEX

Alex-ID: agm003378645 · Space group: Immm (#71)

Basic Information

Formula
Tb4Nd3Ga4
Alex-ID
agm003378645
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.13
ų
Cell a
5.0146
Å
Cell b
7.0916
Å
Cell c
9.4914
Å
α angle
111.94
°
β angle
105.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3Ga4
Tb
4.00 · 36.4%
Nd
3.00 · 27.3%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.3696
eV/atom
Corrected total energy
-49.0289
eV
Raw total energy
-49.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4312
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Tb3(NdGa2)2 Tb3Ga2 Nd

Computed at

2022-02-09 02:41:05.970503

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: agm003378645).

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 agm003378645
data_agm003378645
_cell_length_a     5.01463
_cell_length_b     7.09156
_cell_length_c     9.49142
_cell_angle_alpha  111.93642
_cell_angle_beta   105.31743
_cell_angle_gamma  90.00000
_cell_volume       300.12737
_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 0.32361 0.09585 0.64723 1.00000
  Tb2 Tb 0.67639 0.44863 0.35277 1.00000
  Tb3 Tb 0.67639 0.90415 0.35277 1.00000
  Tb4 Tb 0.32361 0.55137 0.64723 1.00000
  Nd1 Nd 0.10202 0.10202 0.20404 1.00000
  Nd2 Nd 0.89798 0.89798 0.79596 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.18314 0.68314 0.36629 1.00000
  Ga2 Ga 0.81686 0.31686 0.63371 1.00000
  Ga3 Ga 0.50000 0.80862 0.00000 1.00000
  Ga4 Ga 0.50000 0.19138 0.00000 1.00000
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