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Tb7NdGa4

Alexandria ALEX

Alex-ID: agm003667062 · Space group: C2/m (#12)

Basic Information

Formula
Tb7NdGa4
Alex-ID
agm003667062
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.22
ų
Cell a
5.5192
Å
Cell b
9.0347
Å
Cell c
7.3961
Å
α angle
76.98
°
β angle
68.09
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7NdGa4
Tb
7.00 · 58.3%
Nd
1.00 · 8.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2549
eV/atom
Formation energy
-0.1902
eV/atom
Corrected total energy
-51.5978
eV
Raw total energy
-51.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.9920
Total magnetisation
0.2496
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Tb5Nd3 Tb3Ga2 Nd

Computed at

2022-04-08 22:55:09.944123

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: agm003667062).

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 agm003667062
data_agm003667062
_cell_length_a     5.51920
_cell_length_b     9.03470
_cell_length_c     7.39615
_cell_angle_alpha  76.97523
_cell_angle_beta   68.09224
_cell_angle_gamma  72.21507
_cell_volume       323.21776
_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 0.79021 0.87786 0.54172 1.00000
  Tb2 Tb 0.20979 0.12214 0.45828 1.00000
  Tb3 Tb 0.06542 0.61093 0.25823 1.00000
  Tb4 Tb 0.93458 0.38907 0.74177 1.00000
  Tb5 Tb 0.29759 0.64172 0.76310 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.70241 0.35828 0.23690 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.55531 0.23975 0.64963 1.00000
  Ga2 Ga 0.44469 0.76025 0.35037 1.00000
  Ga3 Ga 0.68106 0.66951 0.96838 1.00000
  Ga4 Ga 0.31894 0.33049 0.03162 1.00000
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