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HEAS Data Platform · Materials Science Database

Tb3Nb7Al4

Alexandria ALEX

Alex-ID: agm010076482 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Nb7Al4
Alex-ID
agm010076482
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.67
ų
Cell a
7.8040
Å
Cell b
7.8040
Å
Cell c
11.1511
Å
α angle
55.18
°
β angle
55.18
°
γ angle
32.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nb7Al4
Tb
3.00 · 21.4%
Nb
7.00 · 50.0%
Al
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2063
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-100.2054
eV
Raw total energy
-100.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
13.4716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_109_spg12

Decomposition

Nb2Al Tb2Al Tb

Computed at

2024-06-28 15:48:22.996958

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: agm010076482).

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 agm010076482
data_agm010076482
_cell_length_a     7.80400
_cell_length_b     7.80400
_cell_length_c     11.15115
_cell_angle_alpha  55.18342
_cell_angle_beta   55.18342
_cell_angle_gamma  32.14833
_cell_volume       290.66509
_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 0.29325 0.29325 0.23255 1.00000
  Tb2 Tb 0.70675 0.70675 0.76745 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.32394 0.32394 0.48972 1.00000
  Nb2 Nb 0.46042 0.46042 0.88351 1.00000
  Nb3 Nb 0.82298 0.82298 0.93814 1.00000
  Nb4 Nb 0.67606 0.67606 0.51028 1.00000
  Nb5 Nb 0.17702 0.17702 0.06186 1.00000
  Nb6 Nb 0.00000 0.00000 0.00000 1.00000
  Nb7 Nb 0.53958 0.53958 0.11649 1.00000
  Al1 Al 0.63391 0.63391 0.26696 1.00000
  Al2 Al 0.36609 0.36609 0.73304 1.00000
  Al3 Al 0.91254 0.91254 0.30072 1.00000
  Al4 Al 0.08746 0.08746 0.69928 1.00000
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